Molecule SMILES: C1C2C=C3CN4C(C12)C34
Rotational constants A, B, C (GHz): 3.33264, 1.83801, 1.53105
Dipole moment mu (Debye): 1.3413
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 904.5855
Zero-point vibrational energy (Hartree): 0.150182
Internal energy at 0 K (Hartree): -364.695379
Internal energy at 298.15 K (Hartree): -364.689003
Enthalpy at 298.15 K (Hartree): -364.688059
Free energy at 298.15 K (Hartree): -364.725673
Heat capacity at 298.15 K (cal/mol K): 27.398
Atomization energy at 0 K (kcal/mol): -1778.915851465
Atomization energy at 298.15 K (kcal/mol): -1790.9138235451
Atomization enthalpy at 298.15 K (kcal/mol): -1800.989735558
Atomization free energy at 298.15 K (kcal/mol): -1655.304108573