Molecule SMILES: CC1(CO)C(O)CC1O
Rotational constants A, B, C (GHz): 1.99357, 1.42523, 1.0828
Dipole moment mu (Debye): 1.3987
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1213.5461
Zero-point vibrational energy (Hartree): 0.180352
Internal energy at 0 K (Hartree): -461.342068
Internal energy at 298.15 K (Hartree): -461.331809
Enthalpy at 298.15 K (Hartree): -461.330864
Free energy at 298.15 K (Hartree): -461.376802
Heat capacity at 298.15 K (cal/mol K): 38.479
Atomization energy at 0 K (kcal/mol): -1922.9530123071
Atomization energy at 298.15 K (kcal/mol): -1935.1787701541
Atomization enthalpy at 298.15 K (kcal/mol): -1947.0330426731
Atomization free energy at 298.15 K (kcal/mol): -1781.6110026201