Molecule SMILES: C1C2C3NC3C=CCN12
Rotational constants A, B, C (GHz): 2.47837, 1.97695, 1.34642
Dipole moment mu (Debye): 1.8888
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 985.8245
Zero-point vibrational energy (Hartree): 0.162591
Internal energy at 0 K (Hartree): -382.009482
Internal energy at 298.15 K (Hartree): -382.002288
Enthalpy at 298.15 K (Hartree): -382.001344
Free energy at 298.15 K (Hartree): -382.040785
Heat capacity at 298.15 K (cal/mol K): 29.416
Atomization energy at 0 K (kcal/mol): -1827.071519634
Atomization energy at 298.15 K (kcal/mol): -1839.4441145871
Atomization enthalpy at 298.15 K (kcal/mol): -1850.113022605
Atomization free energy at 298.15 K (kcal/mol): -1697.0993455181