Molecule SMILES: Cc1cnc2n1CC=C2
Rotational constants A, B, C (GHz): 3.19958, 1.71015, 1.13018
Dipole moment mu (Debye): 3.9316
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1048.5771
Zero-point vibrational energy (Hartree): 0.138887
Internal energy at 0 K (Hartree): -380.927958
Internal energy at 298.15 K (Hartree): -380.920677
Enthalpy at 298.15 K (Hartree): -380.919733
Free energy at 298.15 K (Hartree): -380.959598
Heat capacity at 298.15 K (cal/mol K): 28.123
Atomization energy at 0 K (kcal/mol): -1776.257095832
Atomization energy at 298.15 K (kcal/mol): -1786.7979920141
Atomization enthalpy at 298.15 K (kcal/mol): -1796.280908022
Atomization free energy at 298.15 K (kcal/mol): -1659.8673540211