Molecule SMILES: CC12C[NH2+]C1C2C([O-])=O
Rotational constants A, B, C (GHz): 2.60614, 1.4636, 1.12915
Dipole moment mu (Debye): 6.5597
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1114.3209
Zero-point vibrational energy (Hartree): 0.148425
Internal energy at 0 K (Hartree): -439.081243
Internal energy at 298.15 K (Hartree): -439.073147
Enthalpy at 298.15 K (Hartree): -439.072203
Free energy at 298.15 K (Hartree): -439.113924
Heat capacity at 298.15 K (cal/mol K): 30.988
Atomization energy at 0 K (kcal/mol): -1747.697278715
Atomization energy at 298.15 K (kcal/mol): -1758.6146802971
Atomization enthalpy at 298.15 K (kcal/mol): -1768.6905923101
Atomization free energy at 298.15 K (kcal/mol): -1625.0713524621