Molecule SMILES: CC1C(CO)N1C(C)=O
Rotational constants A, B, C (GHz): 1.97973, 1.57493, 1.03
Dipole moment mu (Debye): 4.711
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1223.3824
Zero-point vibrational energy (Hartree): 0.16929
Internal energy at 0 K (Hartree): -440.293196
Internal energy at 298.15 K (Hartree): -440.2833
Enthalpy at 298.15 K (Hartree): -440.282355
Free energy at 298.15 K (Hartree): -440.328209
Heat capacity at 298.15 K (cal/mol K): 35.75
Atomization energy at 0 K (kcal/mol): -1880.3570738781
Atomization energy at 298.15 K (kcal/mol): -1891.922064748
Atomization enthalpy at 298.15 K (kcal/mol): -1903.183341262
Atomization free energy at 298.15 K (kcal/mol): -1745.8235368411