Molecule SMILES: CN1CC11CC=CC1=O
Rotational constants A, B, C (GHz): 2.67065, 1.55641, 1.15193
Dipole moment mu (Debye): 4.4414
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1097.0997
Zero-point vibrational energy (Hartree): 0.147756
Internal energy at 0 K (Hartree): -401.950336
Internal energy at 298.15 K (Hartree): -401.942256
Enthalpy at 298.15 K (Hartree): -401.941312
Free energy at 298.15 K (Hartree): -401.982926
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1802.227810815
Atomization energy at 298.15 K (kcal/mol): -1813.15588005
Atomization enthalpy at 298.15 K (kcal/mol): -1823.231792063
Atomization free energy at 298.15 K (kcal/mol): -1679.8008049151