Molecule SMILES: CC1(O)COCC(O)C1
Rotational constants A, B, C (GHz): 2.49097, 1.33941, 1.08485
Dipole moment mu (Debye): 1.3745
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1199.5317
Zero-point vibrational energy (Hartree): 0.18228
Internal energy at 0 K (Hartree): -461.370874
Internal energy at 298.15 K (Hartree): -461.361732
Enthalpy at 298.15 K (Hartree): -461.360788
Free energy at 298.15 K (Hartree): -461.403955
Heat capacity at 298.15 K (cal/mol K): 36.023
Atomization energy at 0 K (kcal/mol): -1941.0290365611
Atomization energy at 298.15 K (kcal/mol): -1953.9557219611
Atomization enthalpy at 298.15 K (kcal/mol): -1965.8106219891
Atomization free energy at 298.15 K (kcal/mol): -1798.649754497