Molecule SMILES: c1cc2n(c1)C=CC2
Rotational constants A, B, C (GHz): 5.09435, 2.17728, 1.5398
Dipole moment mu (Debye): 1.5445
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 787.2227
Zero-point vibrational energy (Hartree): 0.122214
Internal energy at 0 K (Hartree): -325.569996
Internal energy at 298.15 K (Hartree): -325.56418
Enthalpy at 298.15 K (Hartree): -325.563236
Free energy at 298.15 K (Hartree): -325.599618
Heat capacity at 298.15 K (cal/mol K): 23.747
Atomization energy at 0 K (kcal/mol): -1604.42756138
Atomization energy at 298.15 K (kcal/mol): -1614.1106527591
Atomization enthalpy at 298.15 K (kcal/mol): -1622.408204266
Atomization free energy at 298.15 K (kcal/mol): -1502.8922126171