Molecule SMILES: c1c2c(on1)C(=O)NC2
Rotational constants A, B, C (GHz): 3.35896, 1.67055, 1.12353
Dipole moment mu (Debye): 5.7563
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 976.1078
Zero-point vibrational energy (Hartree): 0.092102
Internal energy at 0 K (Hartree): -452.763404
Internal energy at 298.15 K (Hartree): -452.756847
Enthalpy at 298.15 K (Hartree): -452.755903
Free energy at 298.15 K (Hartree): -452.794574
Heat capacity at 298.15 K (cal/mol K): 24.641
Atomization energy at 0 K (kcal/mol): -1400.331514148
Atomization energy at 298.15 K (kcal/mol): -1407.771260852
Atomization enthalpy at 298.15 K (kcal/mol): -1414.88219284
Atomization free energy at 298.15 K (kcal/mol): -1309.8767193071