Molecule SMILES: Cc1cn2c(n1)C=CC2
Rotational constants A, B, C (GHz): 5.035, 1.27258, 1.02884
Dipole moment mu (Debye): 3.513
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1144.697
Zero-point vibrational energy (Hartree): 0.138646
Internal energy at 0 K (Hartree): -380.92791
Internal energy at 298.15 K (Hartree): -380.920549
Enthalpy at 298.15 K (Hartree): -380.919605
Free energy at 298.15 K (Hartree): -380.959721
Heat capacity at 298.15 K (cal/mol K): 28.369
Atomization energy at 0 K (kcal/mol): -1776.2269754
Atomization energy at 298.15 K (kcal/mol): -1786.7176708621
Atomization enthalpy at 298.15 K (kcal/mol): -1796.20058687
Atomization free energy at 298.15 K (kcal/mol): -1659.944537628