Molecule SMILES: OCC1CC(O)CO1
Rotational constants A, B, C (GHz): 3.43843, 1.51069, 1.40086
Dipole moment mu (Debye): 3.5125
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 965.0761
Zero-point vibrational energy (Hartree): 0.154273
Internal energy at 0 K (Hartree): -422.073184
Internal energy at 298.15 K (Hartree): -422.065044
Enthalpy at 298.15 K (Hartree): -422.0641
Free energy at 298.15 K (Hartree): -422.105995
Heat capacity at 298.15 K (cal/mol K): 30.106
Atomization energy at 0 K (kcal/mol): -1658.4165532131
Atomization energy at 298.15 K (kcal/mol): -1669.3057168901
Atomization enthalpy at 298.15 K (kcal/mol): -1679.382256412
Atomization free energy at 298.15 K (kcal/mol): -1538.3659238961