Molecule SMILES: C1CC1CC=O
Rotational constants A, B, C (GHz): 11.9149, 1.76899, 1.6621
Dipole moment mu (Debye): 2.7826
Isotropic polarizability alpha (Bohr^3): 54.2
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 725.196
Zero-point vibrational energy (Hartree): 0.118731
Internal energy at 0 K (Hartree): -270.427802
Internal energy at 298.15 K (Hartree): -270.42131
Enthalpy at 298.15 K (Hartree): -270.420366
Free energy at 298.15 K (Hartree): -270.45852
Heat capacity at 298.15 K (cal/mol K): 22.45
Atomization energy at 0 K (kcal/mol): -1334.823967111
Atomization energy at 298.15 K (kcal/mol): -1343.193054644
Atomization enthalpy at 298.15 K (kcal/mol): -1350.898865164
Atomization free energy at 298.15 K (kcal/mol): -1245.597207383