Molecule SMILES: Cc1c2n(cn1)C=CC2
Rotational constants A, B, C (GHz): 3.34726, 1.61342, 1.1035
Dipole moment mu (Debye): 3.3948
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1069.9761
Zero-point vibrational energy (Hartree): 0.138463
Internal energy at 0 K (Hartree): -380.922997
Internal energy at 298.15 K (Hartree): -380.915569
Enthalpy at 298.15 K (Hartree): -380.914625
Free energy at 298.15 K (Hartree): -380.955119
Heat capacity at 298.15 K (cal/mol K): 28.408
Atomization energy at 0 K (kcal/mol): -1773.1440236831
Atomization energy at 298.15 K (kcal/mol): -1783.5926760421
Atomization enthalpy at 298.15 K (kcal/mol): -1793.07559205
Atomization free energy at 298.15 K (kcal/mol): -1657.0567412101