Molecule SMILES: CC1CCC=C1C(C)=O
Rotational constants A, B, C (GHz): 2.57702, 1.31634, 0.96447
Dipole moment mu (Debye): 3.0511
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1290.2155
Zero-point vibrational energy (Hartree): 0.181936
Internal energy at 0 K (Hartree): -387.139115
Internal energy at 298.15 K (Hartree): -387.129604
Enthalpy at 298.15 K (Hartree): -387.128659
Free energy at 298.15 K (Hartree): -387.173699
Heat capacity at 298.15 K (cal/mol K): 35.071
Atomization energy at 0 K (kcal/mol): -2068.9498837561
Atomization energy at 298.15 K (kcal/mol): -2081.6462733531
Atomization enthalpy at 298.15 K (kcal/mol): -2093.500545872
Atomization free energy at 298.15 K (kcal/mol): -1928.0257950631