Molecule SMILES: OC1CCC=CC1=O
Rotational constants A, B, C (GHz): 2.89723, 2.22466, 1.51643
Dipole moment mu (Debye): 2.5571
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 851.2648
Zero-point vibrational energy (Hartree): 0.131726
Internal energy at 0 K (Hartree): -383.773664
Internal energy at 298.15 K (Hartree): -383.766418
Enthalpy at 298.15 K (Hartree): -383.765474
Free energy at 298.15 K (Hartree): -383.805239
Heat capacity at 298.15 K (cal/mol K): 27.435
Atomization energy at 0 K (kcal/mol): -1607.4835302101
Atomization energy at 298.15 K (kcal/mol): -1617.1572089541
Atomization enthalpy at 298.15 K (kcal/mol): -1626.047756466
Atomization free energy at 298.15 K (kcal/mol): -1500.284285213