Molecule SMILES: CC(=O)C1CC1C1CC1
Rotational constants A, B, C (GHz): 2.81714, 1.04676, 0.9303
Dipole moment mu (Debye): 2.5
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1385.1553
Zero-point vibrational energy (Hartree): 0.181229
Internal energy at 0 K (Hartree): -387.090309
Internal energy at 298.15 K (Hartree): -387.080817
Enthalpy at 298.15 K (Hartree): -387.079873
Free energy at 298.15 K (Hartree): -387.125335
Heat capacity at 298.15 K (cal/mol K): 35.18
Atomization energy at 0 K (kcal/mol): -2038.323679502
Atomization energy at 298.15 K (kcal/mol): -2051.0319917701
Atomization enthalpy at 298.15 K (kcal/mol): -2062.886891798
Atomization free energy at 298.15 K (kcal/mol): -1897.676949787