Molecule SMILES: OC1CC2CCC1C2=O
Rotational constants A, B, C (GHz): 2.54022, 1.56454, 1.46684
Dipole moment mu (Debye): 2.9088
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1002.2115
Zero-point vibrational energy (Hartree): 0.161806
Internal energy at 0 K (Hartree): -423.05751
Internal energy at 298.15 K (Hartree): -423.049821
Enthalpy at 298.15 K (Hartree): -423.048877
Free energy at 298.15 K (Hartree): -423.089662
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1881.408778962
Atomization energy at 298.15 K (kcal/mol): -1893.4707569601
Atomization enthalpy at 298.15 K (kcal/mol): -1904.139664978
Atomization free energy at 298.15 K (kcal/mol): -1752.0735264811