Molecule SMILES: Cc1ncc2n1C=CC2
Rotational constants A, B, C (GHz): 3.2836, 1.6708, 1.12276
Dipole moment mu (Debye): 3.4751
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1055.9849
Zero-point vibrational energy (Hartree): 0.138561
Internal energy at 0 K (Hartree): -380.924861
Internal energy at 298.15 K (Hartree): -380.917505
Enthalpy at 298.15 K (Hartree): -380.916561
Free energy at 298.15 K (Hartree): -380.956682
Heat capacity at 298.15 K (cal/mol K): 28.347
Atomization energy at 0 K (kcal/mol): -1774.3137004591
Atomization energy at 298.15 K (kcal/mol): -1784.8075334661
Atomization enthalpy at 298.15 K (kcal/mol): -1794.290449474
Atomization free energy at 298.15 K (kcal/mol): -1658.037537777