Molecule SMILES: CC1N2CC2C=CC1=O
Rotational constants A, B, C (GHz): 2.44379, 1.88971, 1.2016
Dipole moment mu (Debye): 2.9511
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 1035.1953
Zero-point vibrational energy (Hartree): 0.148552
Internal energy at 0 K (Hartree): -401.954179
Internal energy at 298.15 K (Hartree): -401.946345
Enthalpy at 298.15 K (Hartree): -401.945401
Free energy at 298.15 K (Hartree): -401.986501
Heat capacity at 298.15 K (cal/mol K): 30.475
Atomization energy at 0 K (kcal/mol): -1804.639327902
Atomization energy at 298.15 K (kcal/mol): -1815.7217643511
Atomization enthalpy at 298.15 K (kcal/mol): -1825.797676364
Atomization free energy at 298.15 K (kcal/mol): -1682.04414959