Molecule SMILES: CCCC1N=CNC1=N
Rotational constants A, B, C (GHz): 3.14497, 0.98953, 0.80056
Dipole moment mu (Debye): 3.2911
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1470.5732
Zero-point vibrational energy (Hartree): 0.171961
Internal energy at 0 K (Hartree): -399.36241
Internal energy at 298.15 K (Hartree): -399.353172
Enthalpy at 298.15 K (Hartree): -399.352227
Free energy at 298.15 K (Hartree): -399.397083
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1899.590224728
Atomization energy at 298.15 K (kcal/mol): -1911.56811652
Atomization enthalpy at 298.15 K (kcal/mol): -1922.829393034
Atomization free energy at 298.15 K (kcal/mol): -1764.7391681371