Molecule SMILES: CC(=NO)C1(CC1)C
Rotational constants A, B, C (GHz): 3.31177, 1.4804, 1.24518
Dipole moment mu (Debye): 0.5893
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1054.4434
Zero-point vibrational energy (Hartree): 0.163085
Internal energy at 0 K (Hartree): -365.018423
Internal energy at 298.15 K (Hartree): -365.009236
Enthalpy at 298.15 K (Hartree): -365.008291
Free energy at 298.15 K (Hartree): -365.052231
Heat capacity at 298.15 K (cal/mol K): 33.964
Atomization energy at 0 K (kcal/mol): -1748.458447132
Atomization energy at 298.15 K (kcal/mol): -1759.579789139
Atomization enthalpy at 298.15 K (kcal/mol): -1770.248697157
Atomization free energy at 298.15 K (kcal/mol): -1622.551903827