Molecule SMILES: CC1CC(=O)OC(C)O1
Rotational constants A, B, C (GHz): 1.9306, 1.71301, 0.95512
Dipole moment mu (Debye): 3.7665
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1238.8784
Zero-point vibrational energy (Hartree): 0.158299
Internal energy at 0 K (Hartree): -460.219605
Internal energy at 298.15 K (Hartree): -460.210679
Enthalpy at 298.15 K (Hartree): -460.209735
Free energy at 298.15 K (Hartree): -460.253361
Heat capacity at 298.15 K (cal/mol K): 33.178
Atomization energy at 0 K (kcal/mol): -1846.4489975541
Atomization energy at 298.15 K (kcal/mol): -1857.7341194101
Atomization enthalpy at 298.15 K (kcal/mol): -1868.4030274281
Atomization free energy at 298.15 K (kcal/mol): -1717.864245837