Molecule SMILES: CC1OCC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 2.75312, 1.35578, 0.95483
Dipole moment mu (Debye): 3.106
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1246.9852
Zero-point vibrational energy (Hartree): 0.158138
Internal energy at 0 K (Hartree): -423.063173
Internal energy at 298.15 K (Hartree): -423.054153
Enthalpy at 298.15 K (Hartree): -423.053209
Free energy at 298.15 K (Hartree): -423.096936
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1884.9623624291
Atomization energy at 298.15 K (kcal/mol): -1896.1891259481
Atomization enthalpy at 298.15 K (kcal/mol): -1906.858033966
Atomization free energy at 298.15 K (kcal/mol): -1756.6380269471