Molecule SMILES: Cc1c(non1)C(=O)N
Rotational constants A, B, C (GHz): 2.72447, 1.55646, 0.9966
Dipole moment mu (Debye): 2.0206
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1099.5582
Zero-point vibrational energy (Hartree): 0.100453
Internal energy at 0 K (Hartree): -470.010161
Internal energy at 298.15 K (Hartree): -470.001787
Enthalpy at 298.15 K (Hartree): -470.000843
Free energy at 298.15 K (Hartree): -470.043707
Heat capacity at 298.15 K (cal/mol K): 29.651
Atomization energy at 0 K (kcal/mol): -1406.226961203
Atomization energy at 298.15 K (kcal/mol): -1413.414449289
Atomization enthalpy at 298.15 K (kcal/mol): -1421.118377282
Atomization free energy at 298.15 K (kcal/mol): -1310.269539941