Molecule SMILES: CC12N=COCC1C2O
Rotational constants A, B, C (GHz): 2.3798, 1.72725, 1.50345
Dipole moment mu (Debye): 2.5024
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 982.561
Zero-point vibrational energy (Hartree): 0.148133
Internal energy at 0 K (Hartree): -439.077286
Internal energy at 298.15 K (Hartree): -439.069154
Enthalpy at 298.15 K (Hartree): -439.06821
Free energy at 298.15 K (Hartree): -439.109438
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1745.2142256021
Atomization energy at 298.15 K (kcal/mol): -1756.10903686
Atomization enthalpy at 298.15 K (kcal/mol): -1766.184948873
Atomization free energy at 298.15 K (kcal/mol): -1622.256347088