Molecule SMILES: CCC(=O)C1CCC1C
Rotational constants A, B, C (GHz): 3.02462, 1.00108, 0.92232
Dipole moment mu (Debye): 2.4782
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1434.5316
Zero-point vibrational energy (Hartree): 0.204112
Internal energy at 0 K (Hartree): -388.311883
Internal energy at 298.15 K (Hartree): -388.301547
Enthalpy at 298.15 K (Hartree): -388.300602
Free energy at 298.15 K (Hartree): -388.348196
Heat capacity at 298.15 K (cal/mol K): 37.448
Atomization energy at 0 K (kcal/mol): -2177.0207387541
Atomization energy at 298.15 K (kcal/mol): -2190.9765389141
Atomization enthalpy at 298.15 K (kcal/mol): -2204.016803443
Atomization free energy at 298.15 K (kcal/mol): -2023.81065135