Molecule SMILES: CC(O)C(C)C1CCC1
Rotational constants A, B, C (GHz): 2.71631, 1.05763, 0.80847
Dipole moment mu (Debye): 1.3367
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1513.4992
Zero-point vibrational energy (Hartree): 0.227664
Internal energy at 0 K (Hartree): -389.486873
Internal energy at 298.15 K (Hartree): -389.476301
Enthalpy at 298.15 K (Hartree): -389.475356
Free energy at 298.15 K (Hartree): -389.52243
Heat capacity at 298.15 K (cal/mol K): 39.927
Atomization energy at 0 K (kcal/mol): -2286.4859187501
Atomization energy at 298.15 K (kcal/mol): -2302.070732274
Atomization enthalpy at 298.15 K (kcal/mol): -2316.296988813
Atomization free energy at 298.15 K (kcal/mol): -2119.43047277