Molecule SMILES: CN1N=NC=C1C1CO1
Rotational constants A, B, C (GHz): 3.39025, 1.38753, 1.06046
Dipole moment mu (Debye): 4.2088
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1094.3889
Zero-point vibrational energy (Hartree): 0.125339
Internal energy at 0 K (Hartree): -434.038372
Internal energy at 298.15 K (Hartree): -434.030452
Enthalpy at 298.15 K (Hartree): -434.029507
Free energy at 298.15 K (Hartree): -434.071475
Heat capacity at 298.15 K (cal/mol K): 28.429
Atomization energy at 0 K (kcal/mol): -1560.262850451
Atomization energy at 298.15 K (kcal/mol): -1569.51296062
Atomization enthalpy at 298.15 K (kcal/mol): -1578.402253114
Atomization free energy at 298.15 K (kcal/mol): -1450.912504602