Molecule SMILES: c1cc2n(c1)CC=C2
Rotational constants A, B, C (GHz): 5.09669, 2.18053, 1.54188
Dipole moment mu (Debye): 1.8147
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 785.9229
Zero-point vibrational energy (Hartree): 0.12255
Internal energy at 0 K (Hartree): -325.572534
Internal energy at 298.15 K (Hartree): -325.566734
Enthalpy at 298.15 K (Hartree): -325.56579
Free energy at 298.15 K (Hartree): -325.60217
Heat capacity at 298.15 K (cal/mol K): 23.542
Atomization energy at 0 K (kcal/mol): -1606.0201792221
Atomization energy at 298.15 K (kcal/mol): -1615.7133107451
Atomization enthalpy at 298.15 K (kcal/mol): -1624.010862252
Atomization free energy at 298.15 K (kcal/mol): -1504.4936155851