Molecule SMILES: CCN1C=NCC1C#N
Rotational constants A, B, C (GHz): 2.02353, 1.68213, 0.98619
Dipole moment mu (Debye): 3.59
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1195.2837
Zero-point vibrational energy (Hartree): 0.148741
Internal energy at 0 K (Hartree): -398.150672
Internal energy at 298.15 K (Hartree): -398.141845
Enthalpy at 298.15 K (Hartree): -398.140901
Free energy at 298.15 K (Hartree): -398.185037
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1767.065344
Atomization energy at 298.15 K (kcal/mol): -1777.524036503
Atomization enthalpy at 298.15 K (kcal/mol): -1787.599948516
Atomization free energy at 298.15 K (kcal/mol): -1645.391976409