Molecule SMILES: OCC1N=CNC1=N
Rotational constants A, B, C (GHz): 3.43585, 1.82679, 1.26302
Dipole moment mu (Debye): 5.0416
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 918.8764
Zero-point vibrational energy (Hartree): 0.120703
Internal energy at 0 K (Hartree): -395.99678
Internal energy at 298.15 K (Hartree): -395.989376
Enthalpy at 298.15 K (Hartree): -395.988432
Free energy at 298.15 K (Hartree): -396.028728
Heat capacity at 298.15 K (cal/mol K): 27.183
Atomization energy at 0 K (kcal/mol): -1438.011547071
Atomization energy at 298.15 K (kcal/mol): -1446.696271631
Atomization enthalpy at 298.15 K (kcal/mol): -1454.993823138
Atomization free energy at 298.15 K (kcal/mol): -1337.063546732