Molecule SMILES: c1c2c(on1)NC(=O)C2
Rotational constants A, B, C (GHz): 5.0847, 1.29401, 1.03813
Dipole moment mu (Debye): 0.9859
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1036.9035
Zero-point vibrational energy (Hartree): 0.091237
Internal energy at 0 K (Hartree): -452.767904
Internal energy at 298.15 K (Hartree): -452.761299
Enthalpy at 298.15 K (Hartree): -452.760355
Free energy at 298.15 K (Hartree): -452.799044
Heat capacity at 298.15 K (cal/mol K): 25.241
Atomization energy at 0 K (kcal/mol): -1403.155304648
Atomization energy at 298.15 K (kcal/mol): -1410.56493092
Atomization enthalpy at 298.15 K (kcal/mol): -1417.675862908
Atomization free energy at 298.15 K (kcal/mol): -1312.6816845371