Molecule SMILES: COCC(C)C(N)=O
Rotational constants A, B, C (GHz): 3.86966, 1.04091, 0.98428
Dipole moment mu (Debye): 2.7782
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1272.1193
Zero-point vibrational energy (Hartree): 0.163215
Internal energy at 0 K (Hartree): -402.227512
Internal energy at 298.15 K (Hartree): -402.217285
Enthalpy at 298.15 K (Hartree): -402.21634
Free energy at 298.15 K (Hartree): -402.263978
Heat capacity at 298.15 K (cal/mol K): 34.707
Atomization energy at 0 K (kcal/mol): -1742.9878236701
Atomization energy at 298.15 K (kcal/mol): -1753.455928808
Atomization enthalpy at 298.15 K (kcal/mol): -1764.124836826
Atomization free energy at 298.15 K (kcal/mol): -1618.493175615