Molecule SMILES: OC1COCC(O)C1O
Rotational constants A, B, C (GHz): 2.31533, 1.56829, 1.08954
Dipole moment mu (Debye): 2.9155
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1119.5402
Zero-point vibrational energy (Hartree): 0.159846
Internal energy at 0 K (Hartree): -497.294947
Internal energy at 298.15 K (Hartree): -497.286204
Enthalpy at 298.15 K (Hartree): -497.28526
Free energy at 298.15 K (Hartree): -497.32776
Heat capacity at 298.15 K (cal/mol K): 34.016
Atomization energy at 0 K (kcal/mol): -1757.0509278691
Atomization energy at 298.15 K (kcal/mol): -1768.450256363
Atomization enthalpy at 298.15 K (kcal/mol): -1779.119164381
Atomization free energy at 298.15 K (kcal/mol): -1627.6184114931