Molecule SMILES: C1C2C=C3C=C1C1C3N21
Rotational constants A, B, C (GHz): 4.54303, 1.36498, 1.11257
Dipole moment mu (Debye): 1.2777
Isotropic polarizability alpha (Bohr^3): 115.93
HOMO energy (Hartree): -0.1658
LUMO energy (Hartree): -0.1282
HOMO-LUMO gap (Hartree): 0.0376
Electronic spatial extent r2 (Bohr^2): 1066.3108
Zero-point vibrational energy (Hartree): 0.12376
Internal energy at 0 K (Hartree): -363.542367
Internal energy at 298.15 K (Hartree): -363.535298
Enthalpy at 298.15 K (Hartree): -363.534354
Free energy at 298.15 K (Hartree): -363.573662
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1683.2420642711
Atomization energy at 298.15 K (kcal/mol): -1693.0280671261
Atomization enthalpy at 298.15 K (kcal/mol): -1701.917987129
Atomization free energy at 298.15 K (kcal/mol): -1573.6294196601