Molecule SMILES: c1cc2n(c1)C=CCC2
Rotational constants A, B, C (GHz): 3.62179, 1.59508, 1.14281
Dipole moment mu (Debye): 1.3178
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1052.8264
Zero-point vibrational energy (Hartree): 0.15173
Internal energy at 0 K (Hartree): -364.870249
Internal energy at 298.15 K (Hartree): -364.863371
Enthalpy at 298.15 K (Hartree): -364.862426
Free energy at 298.15 K (Hartree): -364.90132
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1888.6483502951
Atomization energy at 298.15 K (kcal/mol): -1900.3313128571
Atomization enthalpy at 298.15 K (kcal/mol): -1910.406597361
Atomization free energy at 298.15 K (kcal/mol): -1765.5241818961