Molecule SMILES: CC1C(NC1=O)C=O
Rotational constants A, B, C (GHz): 3.23695, 1.64717, 1.23869
Dipole moment mu (Debye): 3.8327
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 966.8812
Zero-point vibrational energy (Hartree): 0.117403
Internal energy at 0 K (Hartree): -399.830907
Internal energy at 298.15 K (Hartree): -399.822839
Enthalpy at 298.15 K (Hartree): -399.821895
Free energy at 298.15 K (Hartree): -399.863839
Heat capacity at 298.15 K (cal/mol K): 28.288
Atomization energy at 0 K (kcal/mol): -1494.7998565531
Atomization energy at 298.15 K (kcal/mol): -1503.068542646
Atomization enthalpy at 298.15 K (kcal/mol): -1511.366094153
Atomization free energy at 298.15 K (kcal/mol): -1394.829515236