Molecule SMILES: CC(C)OC1CC(=O)C1
Rotational constants A, B, C (GHz): 4.31539, 0.75075, 0.73417
Dipole moment mu (Debye): 3.1672
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1631.2134
Zero-point vibrational energy (Hartree): 0.178985
Internal energy at 0 K (Hartree): -424.235826
Internal energy at 298.15 K (Hartree): -424.225821
Enthalpy at 298.15 K (Hartree): -424.224877
Free energy at 298.15 K (Hartree): -424.271771
Heat capacity at 298.15 K (cal/mol K): 36.549
Atomization energy at 0 K (kcal/mol): -1992.961053892
Atomization energy at 298.15 K (kcal/mol): -2005.346826534
Atomization enthalpy at 298.15 K (kcal/mol): -2017.201726562
Atomization free energy at 298.15 K (kcal/mol): -1852.634981276