Molecule SMILES: COCCC(C)C(N)=O
Rotational constants A, B, C (GHz): 3.39448, 0.66279, 0.61888
Dipole moment mu (Debye): 3.7583
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1883.6721
Zero-point vibrational energy (Hartree): 0.191577
Internal energy at 0 K (Hartree): -441.513659
Internal energy at 298.15 K (Hartree): -441.502069
Enthalpy at 298.15 K (Hartree): -441.501125
Free energy at 298.15 K (Hartree): -441.552225
Heat capacity at 298.15 K (cal/mol K): 39.591
Atomization energy at 0 K (kcal/mol): -2018.3569706311
Atomization energy at 298.15 K (kcal/mol): -2030.6360667431
Atomization enthalpy at 298.15 K (kcal/mol): -2043.083962776
Atomization free energy at 298.15 K (kcal/mol): -1872.6820112991