Molecule SMILES: Cc1ccn2c1C=CC2
Rotational constants A, B, C (GHz): 3.18849, 1.62295, 1.09009
Dipole moment mu (Debye): 1.548
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1098.6501
Zero-point vibrational energy (Hartree): 0.149909
Internal energy at 0 K (Hartree): -364.865809
Internal energy at 298.15 K (Hartree): -364.858135
Enthalpy at 298.15 K (Hartree): -364.857191
Free energy at 298.15 K (Hartree): -364.89816
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1885.8622103351
Atomization energy at 298.15 K (kcal/mol): -1897.0456757331
Atomization enthalpy at 298.15 K (kcal/mol): -1907.121587746
Atomization free energy at 298.15 K (kcal/mol): -1763.5412534561