Molecule SMILES: CC1=Cc2c(nc[nH]2)C1
Rotational constants A, B, C (GHz): 4.99156, 1.21856, 0.99141
Dipole moment mu (Debye): 3.1077
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1170.1229
Zero-point vibrational energy (Hartree): 0.138527
Internal energy at 0 K (Hartree): -380.920776
Internal energy at 298.15 K (Hartree): -380.91334
Enthalpy at 298.15 K (Hartree): -380.912396
Free energy at 298.15 K (Hartree): -380.952422
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1771.7503261941
Atomization energy at 298.15 K (kcal/mol): -1782.1939584811
Atomization enthalpy at 298.15 K (kcal/mol): -1791.676874489
Atomization free energy at 298.15 K (kcal/mol): -1655.3643494371