Molecule SMILES: Cc1nc(co1)CC=O
Rotational constants A, B, C (GHz): 4.49789, 0.86008, 0.78007
Dipole moment mu (Debye): 3.1435
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1440.8099
Zero-point vibrational energy (Hartree): 0.123007
Internal energy at 0 K (Hartree): -437.938041
Internal energy at 298.15 K (Hartree): -437.929286
Enthalpy at 298.15 K (Hartree): -437.928342
Free energy at 298.15 K (Hartree): -437.973109
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1658.179354811
Atomization energy at 298.15 K (kcal/mol): -1666.906122474
Atomization enthalpy at 298.15 K (kcal/mol): -1675.796042477
Atomization free energy at 298.15 K (kcal/mol): -1550.4222543131