Molecule SMILES: OC1C2C1C1OCC2O1
Rotational constants A, B, C (GHz): 3.47068, 1.44846, 1.42313
Dipole moment mu (Debye): 0.9731
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 960.8398
Zero-point vibrational energy (Hartree): 0.138062
Internal energy at 0 K (Hartree): -458.929933
Internal energy at 298.15 K (Hartree): -458.923272
Enthalpy at 298.15 K (Hartree): -458.922328
Free energy at 298.15 K (Hartree): -458.960675
Heat capacity at 298.15 K (cal/mol K): 27.625
Atomization energy at 0 K (kcal/mol): -1665.0198304201
Atomization energy at 298.15 K (kcal/mol): -1675.949154673
Atomization enthalpy at 298.15 K (kcal/mol): -1685.432070681
Atomization free energy at 298.15 K (kcal/mol): -1547.914728349