Molecule SMILES: CC1=CCN2CC2C1=O
Rotational constants A, B, C (GHz): 2.6444, 1.66585, 1.16183
Dipole moment mu (Debye): 3.0875
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1076.9304
Zero-point vibrational energy (Hartree): 0.148478
Internal energy at 0 K (Hartree): -401.958924
Internal energy at 298.15 K (Hartree): -401.950938
Enthalpy at 298.15 K (Hartree): -401.949994
Free energy at 298.15 K (Hartree): -401.991379
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1807.6168581071
Atomization energy at 298.15 K (kcal/mol): -1818.6039131881
Atomization enthalpy at 298.15 K (kcal/mol): -1828.679825201
Atomization free energy at 298.15 K (kcal/mol): -1685.105138492