Molecule SMILES: c1c(c(on1)C(=N)N)N
Rotational constants A, B, C (GHz): 2.68937, 1.61844, 1.01222
Dipole moment mu (Debye): 2.3296
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1096.3359
Zero-point vibrational energy (Hartree): 0.114428
Internal energy at 0 K (Hartree): -450.129727
Internal energy at 298.15 K (Hartree): -450.121691
Enthalpy at 298.15 K (Hartree): -450.120747
Free energy at 298.15 K (Hartree): -450.162139
Heat capacity at 298.15 K (cal/mol K): 30.87
Atomization energy at 0 K (kcal/mol): -1468.984763802
Atomization energy at 298.15 K (kcal/mol): -1477.272902674
Atomization enthalpy at 298.15 K (kcal/mol): -1485.569826672
Atomization free energy at 298.15 K (kcal/mol): -1365.578183201