Molecule SMILES: CC1C2C3C1N2CC3=O
Rotational constants A, B, C (GHz): 3.96537, 1.32503, 1.13181
Dipole moment mu (Debye): 2.5318
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1097.2049
Zero-point vibrational energy (Hartree): 0.148713
Internal energy at 0 K (Hartree): -401.906297
Internal energy at 298.15 K (Hartree): -401.899075
Enthalpy at 298.15 K (Hartree): -401.898131
Free energy at 298.15 K (Hartree): -401.937788
Heat capacity at 298.15 K (cal/mol K): 28.918
Atomization energy at 0 K (kcal/mol): -1774.592941964
Atomization energy at 298.15 K (kcal/mol): -1786.059413921
Atomization enthalpy at 298.15 K (kcal/mol): -1796.135325934
Atomization free energy at 298.15 K (kcal/mol): -1651.4763036731