Molecule SMILES: C1C2CN3C=CN=C3C12
Rotational constants A, B, C (GHz): 3.94241, 1.63314, 1.26894
Dipole moment mu (Debye): 3.8758
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 974.5422
Zero-point vibrational energy (Hartree): 0.140724
Internal energy at 0 K (Hartree): -380.904406
Internal energy at 298.15 K (Hartree): -380.898022
Enthalpy at 298.15 K (Hartree): -380.897078
Free energy at 298.15 K (Hartree): -380.935047
Heat capacity at 298.15 K (cal/mol K): 26.115
Atomization energy at 0 K (kcal/mol): -1761.478003864
Atomization energy at 298.15 K (kcal/mol): -1772.5817756191
Atomization enthalpy at 298.15 K (kcal/mol): -1782.064691627
Atomization free energy at 298.15 K (kcal/mol): -1644.461380562