Molecule SMILES: C1C2C3C1N1CC3=CC21
Rotational constants A, B, C (GHz): 3.40344, 2.24834, 1.95797
Dipole moment mu (Debye): 0.6611
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.11
Electronic spatial extent r2 (Bohr^2): 784.5128
Zero-point vibrational energy (Hartree): 0.150477
Internal energy at 0 K (Hartree): -364.655212
Internal energy at 298.15 K (Hartree): -364.649318
Enthalpy at 298.15 K (Hartree): -364.648374
Free energy at 298.15 K (Hartree): -364.684831
Heat capacity at 298.15 K (cal/mol K): 26.191
Atomization energy at 0 K (kcal/mol): -1753.710697462
Atomization energy at 298.15 K (kcal/mol): -1766.01112888
Atomization enthalpy at 298.15 K (kcal/mol): -1776.087040893
Atomization free energy at 298.15 K (kcal/mol): -1629.675385995