Molecule SMILES: OCC1(O)C2OC=NC12
Rotational constants A, B, C (GHz): 2.91323, 1.44742, 1.25207
Dipole moment mu (Debye): 0.6921
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1017.6071
Zero-point vibrational energy (Hartree): 0.124524
Internal energy at 0 K (Hartree): -474.99793
Internal energy at 298.15 K (Hartree): -474.990097
Enthalpy at 298.15 K (Hartree): -474.989153
Free energy at 298.15 K (Hartree): -475.030371
Heat capacity at 298.15 K (cal/mol K): 29.969
Atomization energy at 0 K (kcal/mol): -1559.0843885491
Atomization energy at 298.15 K (kcal/mol): -1568.389092001
Atomization enthalpy at 298.15 K (kcal/mol): -1577.279012004
Atomization free energy at 298.15 K (kcal/mol): -1449.422798236