Molecule SMILES: OC1C2C3C4OCC13C24
Rotational constants A, B, C (GHz): 3.77628, 1.59065, 1.36883
Dipole moment mu (Debye): 0.8208
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 939.1909
Zero-point vibrational energy (Hartree): 0.137707
Internal energy at 0 K (Hartree): -421.723326
Internal energy at 298.15 K (Hartree): -421.716883
Enthalpy at 298.15 K (Hartree): -421.715939
Free energy at 298.15 K (Hartree): -421.75383
Heat capacity at 298.15 K (cal/mol K): 27.002
Atomization energy at 0 K (kcal/mol): -1672.04793122
Atomization energy at 298.15 K (kcal/mol): -1683.1146799441
Atomization enthalpy at 298.15 K (kcal/mol): -1692.597595952
Atomization free energy at 298.15 K (kcal/mol): -1555.0495056791