Molecule SMILES: OCC1OC2(CO)CC12
Rotational constants A, B, C (GHz): 4.61875, 0.89854, 0.82923
Dipole moment mu (Debye): 1.974
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1397.8172
Zero-point vibrational energy (Hartree): 0.158224
Internal energy at 0 K (Hartree): -460.105284
Internal energy at 298.15 K (Hartree): -460.096186
Enthalpy at 298.15 K (Hartree): -460.095242
Free energy at 298.15 K (Hartree): -460.139521
Heat capacity at 298.15 K (cal/mol K): 33.848
Atomization energy at 0 K (kcal/mol): -1774.7115411651
Atomization energy at 298.15 K (kcal/mol): -1785.888731473
Atomization enthalpy at 298.15 K (kcal/mol): -1796.557639491
Atomization free energy at 298.15 K (kcal/mol): -1646.428621277