Molecule SMILES: CC(O)CC1COCO1
Rotational constants A, B, C (GHz): 3.88425, 0.80302, 0.7885
Dipole moment mu (Debye): 2.5984
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1550.4789
Zero-point vibrational energy (Hartree): 0.181779
Internal energy at 0 K (Hartree): -461.361323
Internal energy at 298.15 K (Hartree): -461.351606
Enthalpy at 298.15 K (Hartree): -461.350661
Free energy at 298.15 K (Hartree): -461.397422
Heat capacity at 298.15 K (cal/mol K): 34.927
Atomization energy at 0 K (kcal/mol): -1935.0356981021
Atomization energy at 298.15 K (kcal/mol): -1947.6015658271
Atomization enthalpy at 298.15 K (kcal/mol): -1959.4558383461
Atomization free energy at 298.15 K (kcal/mol): -1794.5502382001