Molecule SMILES: CC1CCC(C=O)=C1
Rotational constants A, B, C (GHz): 5.11925, 1.21863, 1.03463
Dipole moment mu (Debye): 3.4963
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1141.2469
Zero-point vibrational energy (Hartree): 0.153961
Internal energy at 0 K (Hartree): -347.841369
Internal energy at 298.15 K (Hartree): -347.833415
Enthalpy at 298.15 K (Hartree): -347.832471
Free energy at 298.15 K (Hartree): -347.873832
Heat capacity at 298.15 K (cal/mol K): 29.311
Atomization energy at 0 K (kcal/mol): -1786.302259904
Atomization energy at 298.15 K (kcal/mol): -1797.3093952731
Atomization enthalpy at 298.15 K (kcal/mol): -1807.385934795
Atomization free energy at 298.15 K (kcal/mol): -1666.5453047991