Molecule SMILES: NC=[NH+]C1(CC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.85844, 1.47355, 1.09431
Dipole moment mu (Debye): 2.9268
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1103.8714
Zero-point vibrational energy (Hartree): 0.137597
Internal energy at 0 K (Hartree): -455.169317
Internal energy at 298.15 K (Hartree): -455.161273
Enthalpy at 298.15 K (Hartree): -455.160329
Free energy at 298.15 K (Hartree): -455.202078
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1654.360335037
Atomization energy at 298.15 K (kcal/mol): -1664.4211868341
Atomization enthalpy at 298.15 K (kcal/mol): -1673.904102842
Atomization free energy at 298.15 K (kcal/mol): -1538.161983471