Molecule SMILES: OC1CC1N1N=NN=N1
Rotational constants A, B, C (GHz): 4.04097, 1.27239, 1.10983
Dipole moment mu (Debye): 4.43
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1052.1229
Zero-point vibrational energy (Hartree): 0.101339
Internal energy at 0 K (Hartree): -466.103909
Internal energy at 298.15 K (Hartree): -466.096754
Enthalpy at 298.15 K (Hartree): -466.09581
Free energy at 298.15 K (Hartree): -466.136127
Heat capacity at 298.15 K (cal/mol K): 26.442
Atomization energy at 0 K (kcal/mol): -1304.179565096
Atomization energy at 298.15 K (kcal/mol): -1312.131359144
Atomization enthalpy at 298.15 K (kcal/mol): -1319.835287137
Atomization free energy at 298.15 K (kcal/mol): -1207.0286217161