Molecule SMILES: OCC1C2OC1C21CN1
Rotational constants A, B, C (GHz): 4.16435, 1.02917, 0.95399
Dipole moment mu (Debye): 1.9254
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1260.5234
Zero-point vibrational energy (Hartree): 0.147048
Internal energy at 0 K (Hartree): -438.961316
Internal energy at 298.15 K (Hartree): -438.953133
Enthalpy at 298.15 K (Hartree): -438.952189
Free energy at 298.15 K (Hartree): -438.994234
Heat capacity at 298.15 K (cal/mol K): 31.343
Atomization energy at 0 K (kcal/mol): -1672.4420068721
Atomization energy at 298.15 K (kcal/mol): -1683.304815171
Atomization enthalpy at 298.15 K (kcal/mol): -1693.380727184
Atomization free energy at 298.15 K (kcal/mol): -1549.964800252