Molecule SMILES: CC1(O)CC(CO)C=C1
Rotational constants A, B, C (GHz): 3.66796, 0.91889, 0.88443
Dipole moment mu (Debye): 1.755
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1414.0714
Zero-point vibrational energy (Hartree): 0.18102
Internal energy at 0 K (Hartree): -424.233848
Internal energy at 298.15 K (Hartree): -424.224047
Enthalpy at 298.15 K (Hartree): -424.223103
Free energy at 298.15 K (Hartree): -424.268541
Heat capacity at 298.15 K (cal/mol K): 36.917
Atomization energy at 0 K (kcal/mol): -1991.7198410901
Atomization energy at 298.15 K (kcal/mol): -2004.2336255681
Atomization enthalpy at 298.15 K (kcal/mol): -2016.088525596
Atomization free energy at 298.15 K (kcal/mol): -1850.6081272061