Molecule SMILES: CC1CC2CC2(C)O1
Rotational constants A, B, C (GHz): 3.68034, 1.72383, 1.43322
Dipole moment mu (Debye): 1.2753
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 969.7094
Zero-point vibrational energy (Hartree): 0.176963
Internal energy at 0 K (Hartree): -349.008651
Internal energy at 298.15 K (Hartree): -349.000656
Enthalpy at 298.15 K (Hartree): -348.999712
Free energy at 298.15 K (Hartree): -349.040589
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1890.930600528
Atomization energy at 298.15 K (kcal/mol): -1903.6891135161
Atomization enthalpy at 298.15 K (kcal/mol): -1914.951645048
Atomization free energy at 298.15 K (kcal/mol): -1757.4732414261