Molecule SMILES: CCCC1=NCC(=N)N1
Rotational constants A, B, C (GHz): 5.68373, 0.75749, 0.67958
Dipole moment mu (Debye): 3.7106
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1678.103
Zero-point vibrational energy (Hartree): 0.171427
Internal energy at 0 K (Hartree): -399.370201
Internal energy at 298.15 K (Hartree): -399.360735
Enthalpy at 298.15 K (Hartree): -399.359791
Free energy at 298.15 K (Hartree): -399.405638
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -1904.479147347
Atomization energy at 298.15 K (kcal/mol): -1916.313967087
Atomization enthalpy at 298.15 K (kcal/mol): -1927.57587111
Atomization free energy at 298.15 K (kcal/mol): -1770.107507632