Molecule SMILES: OCC1C(=N)OC11CC1
Rotational constants A, B, C (GHz): 2.67118, 1.35134, 0.99722
Dipole moment mu (Debye): 3.0094
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1196.1476
Zero-point vibrational energy (Hartree): 0.147306
Internal energy at 0 K (Hartree): -439.062884
Internal energy at 298.15 K (Hartree): -439.054413
Enthalpy at 298.15 K (Hartree): -439.053469
Free energy at 298.15 K (Hartree): -439.096132
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -1736.176840984
Atomization energy at 298.15 K (kcal/mol): -1746.8589266911
Atomization enthalpy at 298.15 K (kcal/mol): -1756.934838704
Atomization free energy at 298.15 K (kcal/mol): -1613.9067123341