Molecule SMILES: CC1C(=O)NC=C1C=O
Rotational constants A, B, C (GHz): 3.14331, 1.28689, 0.96404
Dipole moment mu (Debye): 4.1218
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1165.4806
Zero-point vibrational energy (Hartree): 0.12427
Internal energy at 0 K (Hartree): -437.954982
Internal energy at 298.15 K (Hartree): -437.94663
Enthalpy at 298.15 K (Hartree): -437.945686
Free energy at 298.15 K (Hartree): -437.988152
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1668.80998478
Atomization energy at 298.15 K (kcal/mol): -1677.78963857
Atomization enthalpy at 298.15 K (kcal/mol): -1686.679558573
Atomization free energy at 298.15 K (kcal/mol): -1559.8618722001