Molecule SMILES: OCC(=O)C1CCC=C1
Rotational constants A, B, C (GHz): 3.74825, 0.99069, 0.9112
Dipole moment mu (Debye): 2.9489
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1333.5894
Zero-point vibrational energy (Hartree): 0.159094
Internal energy at 0 K (Hartree): -423.053181
Internal energy at 298.15 K (Hartree): -423.044302
Enthalpy at 298.15 K (Hartree): -423.043358
Free energy at 298.15 K (Hartree): -423.087982
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1878.6922925011
Atomization energy at 298.15 K (kcal/mol): -1890.007534789
Atomization enthalpy at 298.15 K (kcal/mol): -1900.676442807
Atomization free energy at 298.15 K (kcal/mol): -1751.019311361