Molecule SMILES: COCC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.52923, 1.91461, 1.33945
Dipole moment mu (Debye): 1.9036
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 960.8236
Zero-point vibrational energy (Hartree): 0.140673
Internal energy at 0 K (Hartree): -400.964746
Internal energy at 298.15 K (Hartree): -400.956103
Enthalpy at 298.15 K (Hartree): -400.955159
Free energy at 298.15 K (Hartree): -400.998602
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1578.4424136901
Atomization energy at 298.15 K (kcal/mol): -1588.1273875961
Atomization enthalpy at 298.15 K (kcal/mol): -1597.610931113
Atomization free energy at 298.15 K (kcal/mol): -1465.6809289171