Molecule SMILES: CC1=CCC(=O)C1
Rotational constants A, B, C (GHz): 6.04704, 1.9839, 1.53607
Dipole moment mu (Debye): 2.8314
Isotropic polarizability alpha (Bohr^3): 63.36
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 788.4717
Zero-point vibrational energy (Hartree): 0.124501
Internal energy at 0 K (Hartree): -308.560759
Internal energy at 298.15 K (Hartree): -308.553965
Enthalpy at 298.15 K (Hartree): -308.553021
Free energy at 298.15 K (Hartree): -308.591588
Heat capacity at 298.15 K (cal/mol K): 25.065
Atomization energy at 0 K (kcal/mol): -1514.4076302761
Atomization energy at 298.15 K (kcal/mol): -1523.4763903441
Atomization enthalpy at 298.15 K (kcal/mol): -1531.77456936
Atomization free energy at 298.15 K (kcal/mol): -1416.123405642