Molecule SMILES: OC1C2OC1C2C1CO1
Rotational constants A, B, C (GHz): 3.52346, 1.22246, 1.06073
Dipole moment mu (Debye): 2.8061
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1136.8029
Zero-point vibrational energy (Hartree): 0.135505
Internal energy at 0 K (Hartree): -458.854837
Internal energy at 298.15 K (Hartree): -458.847295
Enthalpy at 298.15 K (Hartree): -458.846351
Free energy at 298.15 K (Hartree): -458.887442
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1617.8964145561
Atomization energy at 298.15 K (kcal/mol): -1628.27290338
Atomization enthalpy at 298.15 K (kcal/mol): -1637.755819388
Atomization free energy at 298.15 K (kcal/mol): -1501.960361752