Molecule SMILES: CCCN1N=NOC1=N
Rotational constants A, B, C (GHz): 3.40105, 1.05813, 0.86371
Dipole moment mu (Debye): 2.3598
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1340.0736
Zero-point vibrational energy (Hartree): 0.135393
Internal energy at 0 K (Hartree): -451.288727
Internal energy at 298.15 K (Hartree): -451.279932
Enthalpy at 298.15 K (Hartree): -451.278988
Free energy at 298.15 K (Hartree): -451.32361
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1568.416074888
Atomization energy at 298.15 K (kcal/mol): -1578.005039917
Atomization enthalpy at 298.15 K (kcal/mol): -1587.4879559251
Atomization free energy at 298.15 K (kcal/mol): -1453.189107254