Molecule SMILES: OCC1C(O)C1O
Rotational constants A, B, C (GHz): 3.95458, 2.14882, 1.83754
Dipole moment mu (Debye): 3.1461
Isotropic polarizability alpha (Bohr^3): 52.66
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 732.2304
Zero-point vibrational energy (Hartree): 0.124459
Internal energy at 0 K (Hartree): -382.751274
Internal energy at 298.15 K (Hartree): -382.743801
Enthalpy at 298.15 K (Hartree): -382.742857
Free energy at 298.15 K (Hartree): -382.782637
Heat capacity at 298.15 K (cal/mol K): 27.568
Atomization energy at 0 K (kcal/mol): -1360.6058018851
Atomization energy at 298.15 K (kcal/mol): -1369.2472283241
Atomization enthalpy at 298.15 K (kcal/mol): -1377.54540734
Atomization free energy at 298.15 K (kcal/mol): -1262.1446197131