Molecule SMILES: CC(C=O)C1CCC=C1
Rotational constants A, B, C (GHz): 2.86506, 1.1076, 0.84386
Dipole moment mu (Debye): 2.8764
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1388.8818
Zero-point vibrational energy (Hartree): 0.181927
Internal energy at 0 K (Hartree): -387.116239
Internal energy at 298.15 K (Hartree): -387.106913
Enthalpy at 298.15 K (Hartree): -387.105969
Free energy at 298.15 K (Hartree): -387.151156
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -2054.5949878721
Atomization energy at 298.15 K (kcal/mol): -2067.407466634
Atomization enthalpy at 298.15 K (kcal/mol): -2079.262366662
Atomization free energy at 298.15 K (kcal/mol): -1913.879859676