Molecule SMILES: CN=C1ON=COC1=N
Rotational constants A, B, C (GHz): 2.69939, 1.63407, 1.02439
Dipole moment mu (Debye): 2.3172
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1090.253
Zero-point vibrational energy (Hartree): 0.099576
Internal energy at 0 K (Hartree): -469.964079
Internal energy at 298.15 K (Hartree): -469.95579
Enthalpy at 298.15 K (Hartree): -469.954846
Free energy at 298.15 K (Hartree): -469.999118
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1377.310091465
Atomization energy at 298.15 K (kcal/mol): -1384.550917816
Atomization enthalpy at 298.15 K (kcal/mol): -1392.254845809
Atomization free energy at 298.15 K (kcal/mol): -1282.28954114