Molecule SMILES: CC1CC1(O)C(C)=NO
Rotational constants A, B, C (GHz): 2.9363, 1.03768, 0.92974
Dipole moment mu (Debye): 0.7827
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1357.4532
Zero-point vibrational energy (Hartree): 0.167369
Internal energy at 0 K (Hartree): -440.235828
Internal energy at 298.15 K (Hartree): -440.225404
Enthalpy at 298.15 K (Hartree): -440.22446
Free energy at 298.15 K (Hartree): -440.271322
Heat capacity at 298.15 K (cal/mol K): 38.311
Atomization energy at 0 K (kcal/mol): -1844.3581375661
Atomization energy at 298.15 K (kcal/mol): -1855.5918036841
Atomization enthalpy at 298.15 K (kcal/mol): -1866.8537077071
Atomization free energy at 298.15 K (kcal/mol): -1710.126432358