Molecule SMILES: CC(C=O)C1CC1C
Rotational constants A, B, C (GHz): 2.61588, 1.63435, 1.12977
Dipole moment mu (Debye): 2.6093
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1110.5698
Zero-point vibrational energy (Hartree): 0.174759
Internal energy at 0 K (Hartree): -349.007595
Internal energy at 298.15 K (Hartree): -348.99818
Enthalpy at 298.15 K (Hartree): -348.997236
Free energy at 298.15 K (Hartree): -349.042274
Heat capacity at 298.15 K (cal/mol K): 33.589
Atomization energy at 0 K (kcal/mol): -1890.267951024
Atomization energy at 298.15 K (kcal/mol): -1902.135401232
Atomization enthalpy at 298.15 K (kcal/mol): -1913.397932764
Atomization free energy at 298.15 K (kcal/mol): -1758.5305940911