Molecule SMILES: CC1CCC(=C1)C(C)=O
Rotational constants A, B, C (GHz): 3.37828, 1.00308, 0.80849
Dipole moment mu (Debye): 2.9986
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1466.5651
Zero-point vibrational energy (Hartree): 0.181688
Internal energy at 0 K (Hartree): -387.137451
Internal energy at 298.15 K (Hartree): -387.127923
Enthalpy at 298.15 K (Hartree): -387.126979
Free energy at 298.15 K (Hartree): -387.172189
Heat capacity at 298.15 K (cal/mol K): 35.123
Atomization energy at 0 K (kcal/mol): -2067.9057087801
Atomization energy at 298.15 K (kcal/mol): -2080.5914307241
Atomization enthalpy at 298.15 K (kcal/mol): -2092.446330752
Atomization free energy at 298.15 K (kcal/mol): -1927.0782564731