Molecule SMILES: OCC1C2C3OC3C12O
Rotational constants A, B, C (GHz): 2.47572, 1.42249, 1.09541
Dipole moment mu (Debye): 1.4538
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1121.8176
Zero-point vibrational energy (Hartree): 0.13374
Internal energy at 0 K (Hartree): -458.855293
Internal energy at 298.15 K (Hartree): -458.84688
Enthalpy at 298.15 K (Hartree): -458.845936
Free energy at 298.15 K (Hartree): -458.888588
Heat capacity at 298.15 K (cal/mol K): 32.186
Atomization energy at 0 K (kcal/mol): -1618.1825586601
Atomization energy at 298.15 K (kcal/mol): -1628.0124871451
Atomization enthalpy at 298.15 K (kcal/mol): -1637.495403153
Atomization free energy at 298.15 K (kcal/mol): -1502.6794870661