Molecule SMILES: CN1CC2C1C=CC2=O
Rotational constants A, B, C (GHz): 3.36549, 1.40066, 1.16595
Dipole moment mu (Debye): 3.1499
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1079.4328
Zero-point vibrational energy (Hartree): 0.14881
Internal energy at 0 K (Hartree): -401.952735
Internal energy at 298.15 K (Hartree): -401.944988
Enthalpy at 298.15 K (Hartree): -401.944044
Free energy at 298.15 K (Hartree): -401.985065
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1803.7332049061
Atomization energy at 298.15 K (kcal/mol): -1814.8702346381
Atomization enthalpy at 298.15 K (kcal/mol): -1824.946146651
Atomization free energy at 298.15 K (kcal/mol): -1681.1430466661