Molecule SMILES: C(c1c(nno1)N)N
Rotational constants A, B, C (GHz): 3.52249, 1.92152, 1.2973
Dipole moment mu (Debye): 5.1911
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 890.9506
Zero-point vibrational energy (Hartree): 0.108748
Internal energy at 0 K (Hartree): -412.007748
Internal energy at 298.15 K (Hartree): -412.000383
Enthalpy at 298.15 K (Hartree): -411.999439
Free energy at 298.15 K (Hartree): -412.039412
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1296.289894439
Atomization energy at 298.15 K (kcal/mol): -1304.109911597
Atomization enthalpy at 298.15 K (kcal/mol): -1311.814467099
Atomization free energy at 298.15 K (kcal/mol): -1201.5410555111