Molecule SMILES: c1c(nco1)C(=N)N
Rotational constants A, B, C (GHz): 5.14325, 1.63315, 1.24084
Dipole moment mu (Debye): 1.8054
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 897.3018
Zero-point vibrational energy (Hartree): 0.097902
Internal energy at 0 K (Hartree): -394.82056
Internal energy at 298.15 K (Hartree): -394.813821
Enthalpy at 298.15 K (Hartree): -394.812877
Free energy at 298.15 K (Hartree): -394.851659
Heat capacity at 298.15 K (cal/mol K): 25.104
Atomization energy at 0 K (kcal/mol): -1327.774531005
Atomization energy at 298.15 K (kcal/mol): -1335.099443562
Atomization enthalpy at 298.15 K (kcal/mol): -1342.211003059
Atomization free energy at 298.15 K (kcal/mol): -1239.664737297