Molecule SMILES: COC(C)C1CC1O
Rotational constants A, B, C (GHz): 2.89513, 1.66224, 1.21137
Dipole moment mu (Debye): 2.8254
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1061.873
Zero-point vibrational energy (Hartree): 0.175372
Internal energy at 0 K (Hartree): -386.112465
Internal energy at 298.15 K (Hartree): -386.103292
Enthalpy at 298.15 K (Hartree): -386.102348
Free energy at 298.15 K (Hartree): -386.146259
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -1819.398967091
Atomization energy at 298.15 K (kcal/mol): -1831.4176469681
Atomization enthalpy at 298.15 K (kcal/mol): -1842.6801785
Atomization free energy at 298.15 K (kcal/mol): -1686.8502410211