Molecule SMILES: CN1N=CN=C1OC=N
Rotational constants A, B, C (GHz): 3.57129, 1.1869, 0.89588
Dipole moment mu (Debye): 0.2714
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1229.2589
Zero-point vibrational energy (Hartree): 0.113931
Internal energy at 0 K (Hartree): -450.147374
Internal energy at 298.15 K (Hartree): -450.138992
Enthalpy at 298.15 K (Hartree): -450.138048
Free energy at 298.15 K (Hartree): -450.181685
Heat capacity at 298.15 K (cal/mol K): 28.518
Atomization energy at 0 K (kcal/mol): -1480.058415125
Atomization energy at 298.15 K (kcal/mol): -1488.129435883
Atomization enthalpy at 298.15 K (kcal/mol): -1496.426359881
Atomization free energy at 298.15 K (kcal/mol): -1377.843474115