Molecule SMILES: CN(C=N)c1cnon1
Rotational constants A, B, C (GHz): 4.3318, 1.09712, 0.8803
Dipole moment mu (Debye): 2.4533
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1233.4019
Zero-point vibrational energy (Hartree): 0.113214
Internal energy at 0 K (Hartree): -450.081739
Internal energy at 298.15 K (Hartree): -450.073613
Enthalpy at 298.15 K (Hartree): -450.072668
Free energy at 298.15 K (Hartree): -450.115244
Heat capacity at 298.15 K (cal/mol K): 28.713
Atomization energy at 0 K (kcal/mol): -1438.87186191
Atomization energy at 298.15 K (kcal/mol): -1447.103524972
Atomization enthalpy at 298.15 K (kcal/mol): -1455.399821461
Atomization free energy at 298.15 K (kcal/mol): -1336.151148646