Molecule SMILES: CCC(=O)C1CC1
Rotational constants A, B, C (GHz): 6.90313, 1.49924, 1.38546
Dipole moment mu (Debye): 2.555
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 928.7812
Zero-point vibrational energy (Hartree): 0.147281
Internal energy at 0 K (Hartree): -309.736028
Internal energy at 298.15 K (Hartree): -309.728155
Enthalpy at 298.15 K (Hartree): -309.727211
Free energy at 298.15 K (Hartree): -309.768579
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1624.047885283
Atomization energy at 298.15 K (kcal/mol): -1634.2166686281
Atomization enthalpy at 298.15 K (kcal/mol): -1643.700839654
Atomization free energy at 298.15 K (kcal/mol): -1513.473269375