Molecule SMILES: c1c(noc1NC=N)N
Rotational constants A, B, C (GHz): 5.78995, 0.95441, 0.82038
Dipole moment mu (Debye): 5.2939
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1328.7349
Zero-point vibrational energy (Hartree): 0.11398
Internal energy at 0 K (Hartree): -450.115653
Internal energy at 298.15 K (Hartree): -450.107344
Enthalpy at 298.15 K (Hartree): -450.1064
Free energy at 298.15 K (Hartree): -450.149415
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1460.153202136
Atomization energy at 298.15 K (kcal/mol): -1468.270031051
Atomization enthalpy at 298.15 K (kcal/mol): -1476.566955049
Atomization free energy at 298.15 K (kcal/mol): -1357.593758685