Molecule SMILES: C1=C2C3C4C3N3C1C3C24
Rotational constants A, B, C (GHz): 2.94336, 2.41077, 1.68991
Dipole moment mu (Debye): 1.2245
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 808.5747
Zero-point vibrational energy (Hartree): 0.127906
Internal energy at 0 K (Hartree): -363.574843
Internal energy at 298.15 K (Hartree): -363.569021
Enthalpy at 298.15 K (Hartree): -363.568077
Free energy at 298.15 K (Hartree): -363.604614
Heat capacity at 298.15 K (cal/mol K): 24.809
Atomization energy at 0 K (kcal/mol): -1703.621046555
Atomization energy at 298.15 K (kcal/mol): -1714.1895531331
Atomization enthalpy at 298.15 K (kcal/mol): -1723.079473136
Atomization free energy at 298.15 K (kcal/mol): -1593.0520782281