Molecule SMILES: CN=C1N=NOC(C)=N1
Rotational constants A, B, C (GHz): 1.56237, 1.09375, 0.6547
Dipole moment mu (Debye): 2.3445
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1639.222
Zero-point vibrational energy (Hartree): 0.105578
Internal energy at 0 K (Hartree): -450.194637
Internal energy at 298.15 K (Hartree): -450.182013
Enthalpy at 298.15 K (Hartree): -450.181069
Free energy at 298.15 K (Hartree): -450.238512
Heat capacity at 298.15 K (cal/mol K): 36.248
Atomization energy at 0 K (kcal/mol): -1509.716372992
Atomization energy at 298.15 K (kcal/mol): -1515.125500572
Atomization enthalpy at 298.15 K (kcal/mol): -1523.42242457
Atomization free energy at 298.15 K (kcal/mol): -1413.502928058