Molecule SMILES: CC1OC(C)(C=O)C1O
Rotational constants A, B, C (GHz): 2.00064, 1.60183, 1.37346
Dipole moment mu (Debye): 1.8534
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1083.8699
Zero-point vibrational energy (Hartree): 0.156131
Internal energy at 0 K (Hartree): -460.1605
Internal energy at 298.15 K (Hartree): -460.150898
Enthalpy at 298.15 K (Hartree): -460.149954
Free energy at 298.15 K (Hartree): -460.194784
Heat capacity at 298.15 K (cal/mol K): 35.263
Atomization energy at 0 K (kcal/mol): -1809.3600781091
Atomization energy at 298.15 K (kcal/mol): -1820.221003881
Atomization enthalpy at 298.15 K (kcal/mol): -1830.889911899
Atomization free energy at 298.15 K (kcal/mol): -1681.1066511441