Molecule SMILES: C1CCC(=CC1)C=O
Rotational constants A, B, C (GHz): 4.31281, 1.43525, 1.12536
Dipole moment mu (Debye): 3.5225
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1053.393
Zero-point vibrational energy (Hartree): 0.155423
Internal energy at 0 K (Hartree): -347.847508
Internal energy at 298.15 K (Hartree): -347.840115
Enthalpy at 298.15 K (Hartree): -347.839171
Free energy at 298.15 K (Hartree): -347.879239
Heat capacity at 298.15 K (cal/mol K): 28.068
Atomization energy at 0 K (kcal/mol): -1790.154537655
Atomization energy at 298.15 K (kcal/mol): -1801.5137055731
Atomization enthalpy at 298.15 K (kcal/mol): -1811.590245095
Atomization free energy at 298.15 K (kcal/mol): -1669.938245962