Molecule SMILES: c1c[nH]c2c1C(=O)NC2
Rotational constants A, B, C (GHz): 3.33669, 1.6241, 1.10044
Dipole moment mu (Debye): 5.9788
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1021.6163
Zero-point vibrational energy (Hartree): 0.116532
Internal energy at 0 K (Hartree): -416.880824
Internal energy at 298.15 K (Hartree): -416.873818
Enthalpy at 298.15 K (Hartree): -416.872874
Free energy at 298.15 K (Hartree): -416.91227
Heat capacity at 298.15 K (cal/mol K): 27.094
Atomization energy at 0 K (kcal/mol): -1610.3468537771
Atomization energy at 298.15 K (kcal/mol): -1619.282581937
Atomization enthalpy at 298.15 K (kcal/mol): -1627.579505935
Atomization free energy at 298.15 K (kcal/mol): -1506.95031332