Molecule SMILES: CC1C(O)C=CN1C=O
Rotational constants A, B, C (GHz): 2.92265, 1.29141, 0.98336
Dipole moment mu (Debye): 2.1952
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1193.253
Zero-point vibrational energy (Hartree): 0.147856
Internal energy at 0 K (Hartree): -439.119715
Internal energy at 298.15 K (Hartree): -439.110992
Enthalpy at 298.15 K (Hartree): -439.110048
Free energy at 298.15 K (Hartree): -439.153314
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -1771.8388049631
Atomization energy at 298.15 K (kcal/mol): -1782.362758402
Atomization enthalpy at 298.15 K (kcal/mol): -1792.438670415
Atomization free energy at 298.15 K (kcal/mol): -1649.7889319721