Molecule SMILES: CC1C(=O)OCC1(C)O
Rotational constants A, B, C (GHz): 2.44494, 1.49026, 1.23329
Dipole moment mu (Debye): 5.1904
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1096.9559
Zero-point vibrational energy (Hartree): 0.158045
Internal energy at 0 K (Hartree): -460.214704
Internal energy at 298.15 K (Hartree): -460.205617
Enthalpy at 298.15 K (Hartree): -460.204673
Free energy at 298.15 K (Hartree): -460.248079
Heat capacity at 298.15 K (cal/mol K): 34.478
Atomization energy at 0 K (kcal/mol): -1843.3735759451
Atomization energy at 298.15 K (kcal/mol): -1854.557668852
Atomization enthalpy at 298.15 K (kcal/mol): -1865.22657687
Atomization free energy at 298.15 K (kcal/mol): -1714.549743299