Molecule SMILES: Cc1nc2c(o1)CC=C2
Rotational constants A, B, C (GHz): 5.05297, 1.2758, 1.03166
Dipole moment mu (Debye): 1.6848
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1128.6424
Zero-point vibrational energy (Hartree): 0.125727
Internal energy at 0 K (Hartree): -400.79054
Internal energy at 298.15 K (Hartree): -400.783207
Enthalpy at 298.15 K (Hartree): -400.782263
Free energy at 298.15 K (Hartree): -400.822441
Heat capacity at 298.15 K (cal/mol K): 27.876
Atomization energy at 0 K (kcal/mol): -1702.2970025651
Atomization energy at 298.15 K (kcal/mol): -1711.9167155351
Atomization enthalpy at 298.15 K (kcal/mol): -1720.806635538
Atomization free energy at 298.15 K (kcal/mol): -1592.8086047361