Molecule SMILES: CC1OC(C=O)C1(C)O
Rotational constants A, B, C (GHz): 2.35406, 1.32566, 1.12314
Dipole moment mu (Debye): 2.0901
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1177.6588
Zero-point vibrational energy (Hartree): 0.15509
Internal energy at 0 K (Hartree): -460.156917
Internal energy at 298.15 K (Hartree): -460.147019
Enthalpy at 298.15 K (Hartree): -460.146075
Free energy at 298.15 K (Hartree): -460.191843
Heat capacity at 298.15 K (cal/mol K): 35.936
Atomization energy at 0 K (kcal/mol): -1807.1117133621
Atomization energy at 298.15 K (kcal/mol): -1817.78689647
Atomization enthalpy at 298.15 K (kcal/mol): -1828.455804488
Atomization free energy at 298.15 K (kcal/mol): -1679.261147175