Molecule SMILES: c1c(c(nn1C=O)N)N
Rotational constants A, B, C (GHz): 3.7014, 1.15374, 0.88204
Dipole moment mu (Debye): 5.596
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1233.6972
Zero-point vibrational energy (Hartree): 0.114417
Internal energy at 0 K (Hartree): -450.157092
Internal energy at 298.15 K (Hartree): -450.148853
Enthalpy at 298.15 K (Hartree): -450.147909
Free energy at 298.15 K (Hartree): -450.189793
Heat capacity at 298.15 K (cal/mol K): 30.768
Atomization energy at 0 K (kcal/mol): -1486.156547587
Atomization energy at 298.15 K (kcal/mol): -1494.317302132
Atomization enthalpy at 298.15 K (kcal/mol): -1502.61422613
Atomization free energy at 298.15 K (kcal/mol): -1382.931317087