Molecule SMILES: CC1=CCC(CC1)C=O
Rotational constants A, B, C (GHz): 4.23092, 0.89557, 0.78122
Dipole moment mu (Debye): 2.9165
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1485.8793
Zero-point vibrational energy (Hartree): 0.182439
Internal energy at 0 K (Hartree): -387.12921
Internal energy at 298.15 K (Hartree): -387.120039
Enthalpy at 298.15 K (Hartree): -387.119095
Free energy at 298.15 K (Hartree): -387.16361
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -2062.7344071111
Atomization energy at 298.15 K (kcal/mol): -2075.6441497681
Atomization enthalpy at 298.15 K (kcal/mol): -2087.499049796
Atomization free energy at 298.15 K (kcal/mol): -1921.6948567621