Molecule SMILES: C1CC(=O)C(=C1)CO
Rotational constants A, B, C (GHz): 3.31646, 1.69602, 1.14585
Dipole moment mu (Debye): 2.1614
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1007.2075
Zero-point vibrational energy (Hartree): 0.130416
Internal energy at 0 K (Hartree): -383.77638
Internal energy at 298.15 K (Hartree): -383.768467
Enthalpy at 298.15 K (Hartree): -383.767523
Free energy at 298.15 K (Hartree): -383.809197
Heat capacity at 298.15 K (cal/mol K): 28.3
Atomization energy at 0 K (kcal/mol): -1609.1878446541
Atomization energy at 298.15 K (kcal/mol): -1618.442974895
Atomization enthalpy at 298.15 K (kcal/mol): -1627.333522407
Atomization free energy at 298.15 K (kcal/mol): -1502.767965835