Molecule SMILES: OCC1C(O)CC1O
Rotational constants A, B, C (GHz): 2.75005, 1.83163, 1.2434
Dipole moment mu (Debye): 4.4626
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 981.3363
Zero-point vibrational energy (Hartree): 0.153082
Internal energy at 0 K (Hartree): -422.050601
Internal energy at 298.15 K (Hartree): -422.041966
Enthalpy at 298.15 K (Hartree): -422.041021
Free energy at 298.15 K (Hartree): -422.083456
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1644.245517466
Atomization energy at 298.15 K (kcal/mol): -1654.824064188
Atomization enthalpy at 298.15 K (kcal/mol): -1664.899976201
Atomization free energy at 298.15 K (kcal/mol): -1524.222498545