Molecule SMILES: CC1CC(OC=O)C=C1
Rotational constants A, B, C (GHz): 4.50032, 0.80227, 0.73394
Dipole moment mu (Debye): 4.4225
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1555.1599
Zero-point vibrational energy (Hartree): 0.158677
Internal energy at 0 K (Hartree): -423.065642
Internal energy at 298.15 K (Hartree): -423.056726
Enthalpy at 298.15 K (Hartree): -423.055782
Free energy at 298.15 K (Hartree): -423.100434
Heat capacity at 298.15 K (cal/mol K): 32.385
Atomization energy at 0 K (kcal/mol): -1886.5116821501
Atomization energy at 298.15 K (kcal/mol): -1897.8037066051
Atomization enthalpy at 298.15 K (kcal/mol): -1908.4726146231
Atomization free energy at 298.15 K (kcal/mol): -1758.833053429