Molecule SMILES: c1c(noc1N)C(=N)N
Rotational constants A, B, C (GHz): 4.59823, 1.0457, 0.85746
Dipole moment mu (Debye): 4.1114
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1271.4174
Zero-point vibrational energy (Hartree): 0.114012
Internal energy at 0 K (Hartree): -450.132739
Internal energy at 298.15 K (Hartree): -450.124401
Enthalpy at 298.15 K (Hartree): -450.123457
Free energy at 298.15 K (Hartree): -450.166013
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1470.87482091
Atomization energy at 298.15 K (kcal/mol): -1478.973452064
Atomization enthalpy at 298.15 K (kcal/mol): -1487.270376062
Atomization free energy at 298.15 K (kcal/mol): -1368.009153067