Molecule SMILES: C1OC1C1OCC11CN1
Rotational constants A, B, C (GHz): 2.75856, 1.35547, 1.01866
Dipole moment mu (Debye): 0.9943
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1176.1305
Zero-point vibrational energy (Hartree): 0.147442
Internal energy at 0 K (Hartree): -439.002639
Internal energy at 298.15 K (Hartree): -438.994435
Enthalpy at 298.15 K (Hartree): -438.993491
Free energy at 298.15 K (Hartree): -439.036254
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1698.3725612791
Atomization energy at 298.15 K (kcal/mol): -1709.222191889
Atomization enthalpy at 298.15 K (kcal/mol): -1719.298103902
Atomization free energy at 298.15 K (kcal/mol): -1576.332728432