Molecule SMILES: Cc1c2c(no1)onn2
Rotational constants A, B, C (GHz): 3.50157, 1.65752, 1.13293
Dipole moment mu (Debye): 4.413
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 969.581
Zero-point vibrational energy (Hartree): 0.076563
Internal energy at 0 K (Hartree): -468.741042
Internal energy at 298.15 K (Hartree): -468.733843
Enthalpy at 298.15 K (Hartree): -468.732899
Free energy at 298.15 K (Hartree): -468.773291
Heat capacity at 298.15 K (cal/mol K): 25.63
Atomization energy at 0 K (kcal/mol): -1237.694986546
Atomization energy at 298.15 K (kcal/mol): -1243.842692219
Atomization enthalpy at 298.15 K (kcal/mol): -1250.360628202
Atomization free energy at 298.15 K (kcal/mol): -1154.294647883