Molecule SMILES: OCC(CO)CC1CO1
Rotational constants A, B, C (GHz): 3.17578, 0.83875, 0.69866
Dipole moment mu (Debye): 4.6748
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1607.0933
Zero-point vibrational energy (Hartree): 0.180996
Internal energy at 0 K (Hartree): -461.326992
Internal energy at 298.15 K (Hartree): -461.316837
Enthalpy at 298.15 K (Hartree): -461.315893
Free energy at 298.15 K (Hartree): -461.363056
Heat capacity at 298.15 K (cal/mol K): 36.516
Atomization energy at 0 K (kcal/mol): -1913.4926866231
Atomization energy at 298.15 K (kcal/mol): -1925.7837054061
Atomization enthalpy at 298.15 K (kcal/mol): -1937.6386054341
Atomization free energy at 298.15 K (kcal/mol): -1772.985263906