Molecule SMILES: COC(C)C1CC1C=O
Rotational constants A, B, C (GHz): 2.35371, 1.13023, 0.8721
Dipole moment mu (Debye): 3.8359
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1400.2824
Zero-point vibrational energy (Hartree): 0.179841
Internal energy at 0 K (Hartree): -424.215902
Internal energy at 298.15 K (Hartree): -424.205611
Enthalpy at 298.15 K (Hartree): -424.204667
Free energy at 298.15 K (Hartree): -424.251995
Heat capacity at 298.15 K (cal/mol K): 36.605
Atomization energy at 0 K (kcal/mol): -1980.4585645761
Atomization energy at 298.15 K (kcal/mol): -1992.6648696441
Atomization enthalpy at 298.15 K (kcal/mol): -2004.519769672
Atomization free energy at 298.15 K (kcal/mol): -1840.2253632921