Molecule SMILES: C1CCC(=O)CC1
Rotational constants A, B, C (GHz): 4.19397, 2.48188, 1.73872
Dipole moment mu (Debye): 3.008
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 747.4134
Zero-point vibrational energy (Hartree): 0.150525
Internal energy at 0 K (Hartree): -309.764115
Internal energy at 298.15 K (Hartree): -309.757612
Enthalpy at 298.15 K (Hartree): -309.756668
Free energy at 298.15 K (Hartree): -309.7945
Heat capacity at 298.15 K (cal/mol K): 24.961
Atomization energy at 0 K (kcal/mol): -1641.672730566
Atomization energy at 298.15 K (kcal/mol): -1652.701201241
Atomization enthalpy at 298.15 K (kcal/mol): -1662.185372267
Atomization free energy at 298.15 K (kcal/mol): -1529.738930164