Molecule SMILES: OCC1C2C3OC2C13O
Rotational constants A, B, C (GHz): 3.36029, 1.38913, 1.164
Dipole moment mu (Debye): 3.8515
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1054.4119
Zero-point vibrational energy (Hartree): 0.135066
Internal energy at 0 K (Hartree): -458.854143
Internal energy at 298.15 K (Hartree): -458.846415
Enthalpy at 298.15 K (Hartree): -458.845471
Free energy at 298.15 K (Hartree): -458.886259
Heat capacity at 298.15 K (cal/mol K): 30.404
Atomization energy at 0 K (kcal/mol): -1617.4609233101
Atomization energy at 298.15 K (kcal/mol): -1627.72069546
Atomization enthalpy at 298.15 K (kcal/mol): -1637.203611468
Atomization free energy at 298.15 K (kcal/mol): -1501.2180186051