Molecule SMILES: Cc1cnc2n1C=CC2
Rotational constants A, B, C (GHz): 3.21084, 1.69619, 1.12536
Dipole moment mu (Debye): 3.3885
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1055.5865
Zero-point vibrational energy (Hartree): 0.138463
Internal energy at 0 K (Hartree): -380.924537
Internal energy at 298.15 K (Hartree): -380.917199
Enthalpy at 298.15 K (Hartree): -380.916255
Free energy at 298.15 K (Hartree): -380.956215
Heat capacity at 298.15 K (cal/mol K): 28.434
Atomization energy at 0 K (kcal/mol): -1774.110387543
Atomization energy at 298.15 K (kcal/mol): -1784.615515712
Atomization enthalpy at 298.15 K (kcal/mol): -1794.09843172
Atomization free energy at 298.15 K (kcal/mol): -1657.744491074