Molecule SMILES: OCC1CC(O)CC1O
Rotational constants A, B, C (GHz): 2.522, 1.20406, 1.0491
Dipole moment mu (Debye): 1.45
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1242.15
Zero-point vibrational energy (Hartree): 0.183296
Internal energy at 0 K (Hartree): -461.367067
Internal energy at 298.15 K (Hartree): -461.357868
Enthalpy at 298.15 K (Hartree): -461.356924
Free energy at 298.15 K (Hartree): -461.401104
Heat capacity at 298.15 K (cal/mol K): 35.426
Atomization energy at 0 K (kcal/mol): -1938.6401097981
Atomization energy at 298.15 K (kcal/mol): -1951.5310271851
Atomization enthalpy at 298.15 K (kcal/mol): -1963.385927213
Atomization free energy at 298.15 K (kcal/mol): -1796.860726338