Molecule SMILES: Cc1cn2c(n1)CC=C2
Rotational constants A, B, C (GHz): 5.03857, 1.27108, 1.02791
Dipole moment mu (Debye): 2.9316
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1145.7537
Zero-point vibrational energy (Hartree): 0.138192
Internal energy at 0 K (Hartree): -380.925274
Internal energy at 298.15 K (Hartree): -380.917867
Enthalpy at 298.15 K (Hartree): -380.916923
Free energy at 298.15 K (Hartree): -380.957095
Heat capacity at 298.15 K (cal/mol K): 28.67
Atomization energy at 0 K (kcal/mol): -1774.572861676
Atomization energy at 298.15 K (kcal/mol): -1785.0346917241
Atomization enthalpy at 298.15 K (kcal/mol): -1794.517607732
Atomization free energy at 298.15 K (kcal/mol): -1658.296698994