Molecule SMILES: [NH3+]C1C2CC1(N2)C([O-])=O
Rotational constants A, B, C (GHz): 2.51978, 1.62014, 1.18153
Dipole moment mu (Debye): 6.5874
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1047.2503
Zero-point vibrational energy (Hartree): 0.137764
Internal energy at 0 K (Hartree): -455.097082
Internal energy at 298.15 K (Hartree): -455.089239
Enthalpy at 298.15 K (Hartree): -455.088295
Free energy at 298.15 K (Hartree): -455.129595
Heat capacity at 298.15 K (cal/mol K): 30.306
Atomization energy at 0 K (kcal/mol): -1609.0322224221
Atomization energy at 298.15 K (kcal/mol): -1619.2192035281
Atomization enthalpy at 298.15 K (kcal/mol): -1628.7021195361
Atomization free energy at 298.15 K (kcal/mol): -1492.6782486241