Molecule SMILES: COC(=O)C1CC1(C)C
Rotational constants A, B, C (GHz): 3.27206, 0.95455, 0.90101
Dipole moment mu (Debye): 1.5053
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1434.8054
Zero-point vibrational energy (Hartree): 0.180331
Internal energy at 0 K (Hartree): -424.262179
Internal energy at 298.15 K (Hartree): -424.25194
Enthalpy at 298.15 K (Hartree): -424.250996
Free energy at 298.15 K (Hartree): -424.297475
Heat capacity at 298.15 K (cal/mol K): 37.082
Atomization energy at 0 K (kcal/mol): -2009.4977985691
Atomization energy at 298.15 K (kcal/mol): -2021.736734105
Atomization enthalpy at 298.15 K (kcal/mol): -2033.591634133
Atomization free energy at 298.15 K (kcal/mol): -1868.764472612