Molecule SMILES: NC=[NH+]C1CC1C([O-])=O
Rotational constants A, B, C (GHz): 3.13967, 0.98099, 0.81559
Dipole moment mu (Debye): 7.5296
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1386.7733
Zero-point vibrational energy (Hartree): 0.136013
Internal energy at 0 K (Hartree): -455.177325
Internal energy at 298.15 K (Hartree): -455.168535
Enthalpy at 298.15 K (Hartree): -455.167591
Free energy at 298.15 K (Hartree): -455.211248
Heat capacity at 298.15 K (cal/mol K): 32.545
Atomization energy at 0 K (kcal/mol): -1659.385427109
Atomization energy at 298.15 K (kcal/mol): -1668.9781571921
Atomization enthalpy at 298.15 K (kcal/mol): -1678.4610732
Atomization free energy at 298.15 K (kcal/mol): -1543.916241001