Molecule SMILES: CC1C(O)CC1NC=O
Rotational constants A, B, C (GHz): 2.72162, 1.09535, 0.99523
Dipole moment mu (Debye): 4.4077
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1286.6623
Zero-point vibrational energy (Hartree): 0.170658
Internal energy at 0 K (Hartree): -440.300239
Internal energy at 298.15 K (Hartree): -440.290812
Enthalpy at 298.15 K (Hartree): -440.289868
Free energy at 298.15 K (Hartree): -440.334879
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -1884.776619765
Atomization energy at 298.15 K (kcal/mol): -1896.635912356
Atomization enthalpy at 298.15 K (kcal/mol): -1907.897816379
Atomization free energy at 298.15 K (kcal/mol): -1750.009021871