Molecule SMILES: Cc1nc(on1)CC=O
Rotational constants A, B, C (GHz): 4.60504, 0.87782, 0.78447
Dipole moment mu (Debye): 2.1735
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1413.5244
Zero-point vibrational energy (Hartree): 0.111009
Internal energy at 0 K (Hartree): -453.967067
Internal energy at 298.15 K (Hartree): -453.958477
Enthalpy at 298.15 K (Hartree): -453.957533
Free energy at 298.15 K (Hartree): -454.002172
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1527.789259701
Atomization energy at 298.15 K (kcal/mol): -1535.730386096
Atomization enthalpy at 298.15 K (kcal/mol): -1544.027310094
Atomization free energy at 298.15 K (kcal/mol): -1426.432751003