Molecule SMILES: OC(C=O)C1CCC=C1
Rotational constants A, B, C (GHz): 3.51764, 1.05841, 0.87906
Dipole moment mu (Debye): 2.4146
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1316.0365
Zero-point vibrational energy (Hartree): 0.15892
Internal energy at 0 K (Hartree): -423.044948
Internal energy at 298.15 K (Hartree): -423.036232
Enthalpy at 298.15 K (Hartree): -423.035288
Free energy at 298.15 K (Hartree): -423.079047
Heat capacity at 298.15 K (cal/mol K): 32.349
Atomization energy at 0 K (kcal/mol): -1873.526010904
Atomization energy at 298.15 K (kcal/mol): -1884.943537159
Atomization enthalpy at 298.15 K (kcal/mol): -1895.612445177
Atomization free energy at 298.15 K (kcal/mol): -1745.412518446