Molecule SMILES: CC12NC1CCC2C=O
Rotational constants A, B, C (GHz): 2.45237, 1.47459, 1.09542
Dipole moment mu (Debye): 3.4302
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1159.0282
Zero-point vibrational energy (Hartree): 0.171352
Internal energy at 0 K (Hartree): -403.155857
Internal energy at 298.15 K (Hartree): -403.147195
Enthalpy at 298.15 K (Hartree): -403.146251
Free energy at 298.15 K (Hartree): -403.189454
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1930.8514680901
Atomization energy at 298.15 K (kcal/mol): -1943.1914325751
Atomization enthalpy at 298.15 K (kcal/mol): -1954.453336598
Atomization free energy at 298.15 K (kcal/mol): -1795.685401981