Molecule SMILES: Cc1nc2c(o1)C=CC2
Rotational constants A, B, C (GHz): 5.05154, 1.27759, 1.03273
Dipole moment mu (Debye): 1.027
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1127.714
Zero-point vibrational energy (Hartree): 0.125681
Internal energy at 0 K (Hartree): -400.792714
Internal energy at 298.15 K (Hartree): -400.785415
Enthalpy at 298.15 K (Hartree): -400.784471
Free energy at 298.15 K (Hartree): -400.824499
Heat capacity at 298.15 K (cal/mol K): 27.883
Atomization energy at 0 K (kcal/mol): -1703.661207131
Atomization energy at 298.15 K (kcal/mol): -1713.302255407
Atomization enthalpy at 298.15 K (kcal/mol): -1722.19217541
Atomization free energy at 298.15 K (kcal/mol): -1594.100018258