Molecule SMILES: CC1(CO)CC(CO)C1
Rotational constants A, B, C (GHz): 3.44924, 0.8215, 0.78484
Dipole moment mu (Debye): 0.4175
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1567.4158
Zero-point vibrational energy (Hartree): 0.203982
Internal energy at 0 K (Hartree): -425.409422
Internal energy at 298.15 K (Hartree): -425.398891
Enthalpy at 298.15 K (Hartree): -425.397946
Free energy at 298.15 K (Hartree): -425.444953
Heat capacity at 298.15 K (cal/mol K): 39.015
Atomization energy at 0 K (kcal/mol): -2101.5514863421
Atomization energy at 298.15 K (kcal/mol): -2115.384294738
Atomization enthalpy at 298.15 K (kcal/mol): -2128.424559267
Atomization free energy at 298.15 K (kcal/mol): -1947.594663228