Molecule SMILES: CC12C=CC3N=CN1C23
Rotational constants A, B, C (GHz): 3.23074, 1.92485, 1.53105
Dipole moment mu (Debye): 2.2868
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 894.072
Zero-point vibrational energy (Hartree): 0.137841
Internal energy at 0 K (Hartree): -380.856723
Internal energy at 298.15 K (Hartree): -380.849823
Enthalpy at 298.15 K (Hartree): -380.848879
Free energy at 298.15 K (Hartree): -380.88751
Heat capacity at 298.15 K (cal/mol K): 28.018
Atomization energy at 0 K (kcal/mol): -1731.556492217
Atomization energy at 298.15 K (kcal/mol): -1742.3364693281
Atomization enthalpy at 298.15 K (kcal/mol): -1751.819385336
Atomization free energy at 298.15 K (kcal/mol): -1614.6314852291