Molecule SMILES: CC1(CC=O)CO1
Rotational constants A, B, C (GHz): 5.38124, 1.68668, 1.51119
Dipole moment mu (Debye): 2.8268
Isotropic polarizability alpha (Bohr^3): 57.56
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 825.5781
Zero-point vibrational energy (Hartree): 0.122278
Internal energy at 0 K (Hartree): -345.645239
Internal energy at 298.15 K (Hartree): -345.637564
Enthalpy at 298.15 K (Hartree): -345.636619
Free energy at 298.15 K (Hartree): -345.677638
Heat capacity at 298.15 K (cal/mol K): 26.706
Atomization energy at 0 K (kcal/mol): -1430.743737833
Atomization energy at 298.15 K (kcal/mol): -1439.259034963
Atomization enthalpy at 298.15 K (kcal/mol): -1447.55658647
Atomization free energy at 298.15 K (kcal/mol): -1333.188678657