Molecule SMILES: N=C1NN=NN1C1CC1
Rotational constants A, B, C (GHz): 3.21456, 1.40122, 1.05844
Dipole moment mu (Debye): 0.9471
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1112.2048
Zero-point vibrational energy (Hartree): 0.125488
Internal energy at 0 K (Hartree): -430.198768
Internal energy at 298.15 K (Hartree): -430.190817
Enthalpy at 298.15 K (Hartree): -430.189873
Free energy at 298.15 K (Hartree): -430.232417
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1500.037674176
Atomization energy at 298.15 K (kcal/mol): -1509.267704057
Atomization enthalpy at 298.15 K (kcal/mol): -1518.15762406
Atomization free energy at 298.15 K (kcal/mol): -1390.669758075