Molecule SMILES: NC1C=CCNC1C#N
Rotational constants A, B, C (GHz): 2.0616, 1.77651, 1.28759
Dipole moment mu (Debye): 4.6371
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1052.2952
Zero-point vibrational energy (Hartree): 0.150425
Internal energy at 0 K (Hartree): -398.130776
Internal energy at 298.15 K (Hartree): -398.122408
Enthalpy at 298.15 K (Hartree): -398.121464
Free energy at 298.15 K (Hartree): -398.163572
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -1754.580424936
Atomization energy at 298.15 K (kcal/mol): -1765.32714407
Atomization enthalpy at 298.15 K (kcal/mol): -1775.403056083
Atomization free energy at 298.15 K (kcal/mol): -1631.922495724