Molecule SMILES: C1CC(=O)CC(=C1)CO
Rotational constants A, B, C (GHz): 3.25551, 1.04709, 0.82966
Dipole moment mu (Debye): 2.9369
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1368.1932
Zero-point vibrational energy (Hartree): 0.158996
Internal energy at 0 K (Hartree): -423.057889
Internal energy at 298.15 K (Hartree): -423.048883
Enthalpy at 298.15 K (Hartree): -423.047939
Free energy at 298.15 K (Hartree): -423.0922
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1881.6466048731
Atomization energy at 298.15 K (kcal/mol): -1892.8821535181
Atomization enthalpy at 298.15 K (kcal/mol): -1903.551061536
Atomization free energy at 298.15 K (kcal/mol): -1753.666144323