Molecule SMILES: CC1=C(C(=O)CC1)CO
Rotational constants A, B, C (GHz): 2.06854, 1.56742, 0.93783
Dipole moment mu (Debye): 3.4139
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1250.1181
Zero-point vibrational energy (Hartree): 0.158525
Internal energy at 0 K (Hartree): -423.07333
Internal energy at 298.15 K (Hartree): -423.063915
Enthalpy at 298.15 K (Hartree): -423.062971
Free energy at 298.15 K (Hartree): -423.108044
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1891.3359713421
Atomization energy at 298.15 K (kcal/mol): -1902.314868806
Atomization enthalpy at 298.15 K (kcal/mol): -1912.9837768241
Atomization free energy at 298.15 K (kcal/mol): -1763.608396919