Molecule SMILES: Cc1cnoc(=O)c1C
Rotational constants A, B, C (GHz): 2.29123, 1.84424, 1.03478
Dipole moment mu (Debye): 5.596
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0768
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1107.15
Zero-point vibrational energy (Hartree): 0.122685
Internal energy at 0 K (Hartree): -437.908429
Internal energy at 298.15 K (Hartree): -437.899637
Enthalpy at 298.15 K (Hartree): -437.898693
Free energy at 298.15 K (Hartree): -437.943827
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1639.5975583031
Atomization energy at 298.15 K (kcal/mol): -1648.301108133
Atomization enthalpy at 298.15 K (kcal/mol): -1657.191028136
Atomization free energy at 298.15 K (kcal/mol): -1532.0475357751