Molecule SMILES: NCC1=C(N)OC(=N)N1
Rotational constants A, B, C (GHz): 3.29875, 1.20485, 0.90666
Dipole moment mu (Debye): 5.1055
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.1667
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1250.9577
Zero-point vibrational energy (Hartree): 0.138017
Internal energy at 0 K (Hartree): -451.33864
Internal energy at 298.15 K (Hartree): -451.329844
Enthalpy at 298.15 K (Hartree): -451.3289
Free energy at 298.15 K (Hartree): -451.371865
Heat capacity at 298.15 K (cal/mol K): 33.259
Atomization energy at 0 K (kcal/mol): -1599.736931605
Atomization energy at 298.15 K (kcal/mol): -1609.325269125
Atomization enthalpy at 298.15 K (kcal/mol): -1618.808185133
Atomization free energy at 298.15 K (kcal/mol): -1483.469554049