Molecule SMILES: OCC1NCCOC1=N
Rotational constants A, B, C (GHz): 2.60236, 1.45476, 1.05641
Dipole moment mu (Debye): 3.6134
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1157.6593
Zero-point vibrational energy (Hartree): 0.161743
Internal energy at 0 K (Hartree): -456.341369
Internal energy at 298.15 K (Hartree): -456.333022
Enthalpy at 298.15 K (Hartree): -456.332078
Free energy at 298.15 K (Hartree): -456.37457
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1761.981893591
Atomization energy at 298.15 K (kcal/mol): -1773.629715649
Atomization enthalpy at 298.15 K (kcal/mol): -1784.298623667
Atomization free energy at 298.15 K (kcal/mol): -1632.688684213