Molecule SMILES: C1C2C3C4=CCC13N2C4
Rotational constants A, B, C (GHz): 3.09314, 2.31334, 1.72611
Dipole moment mu (Debye): 0.8731
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 829.6713
Zero-point vibrational energy (Hartree): 0.15007
Internal energy at 0 K (Hartree): -364.656459
Internal energy at 298.15 K (Hartree): -364.650481
Enthalpy at 298.15 K (Hartree): -364.649536
Free energy at 298.15 K (Hartree): -364.68617
Heat capacity at 298.15 K (cal/mol K): 26.601
Atomization energy at 0 K (kcal/mol): -1754.493201185
Atomization energy at 298.15 K (kcal/mol): -1766.7409218471
Atomization enthalpy at 298.15 K (kcal/mol): -1776.816206351
Atomization free energy at 298.15 K (kcal/mol): -1630.5156205461