Molecule SMILES: CC1CCOC(=O)C=C1
Rotational constants A, B, C (GHz): 2.9443, 1.25163, 0.98012
Dipole moment mu (Debye): 5.1214
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1235.6036
Zero-point vibrational energy (Hartree): 0.160424
Internal energy at 0 K (Hartree): -423.070462
Internal energy at 298.15 K (Hartree): -423.062093
Enthalpy at 298.15 K (Hartree): -423.061148
Free energy at 298.15 K (Hartree): -423.103666
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1889.5362755301
Atomization energy at 298.15 K (kcal/mol): -1901.171547408
Atomization enthalpy at 298.15 K (kcal/mol): -1911.8398279171
Atomization free energy at 298.15 K (kcal/mol): -1760.861162517