Molecule SMILES: COC(C)(C#C)C(N)=O
Rotational constants A, B, C (GHz): 1.88185, 1.59279, 1.26448
Dipole moment mu (Debye): 2.8137
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1118.6962
Zero-point vibrational energy (Hartree): 0.143566
Internal energy at 0 K (Hartree): -439.072096
Internal energy at 298.15 K (Hartree): -439.06158
Enthalpy at 298.15 K (Hartree): -439.060636
Free energy at 298.15 K (Hartree): -439.107212
Heat capacity at 298.15 K (cal/mol K): 38.139
Atomization energy at 0 K (kcal/mol): -1741.9574538921
Atomization energy at 298.15 K (kcal/mol): -1751.356283694
Atomization enthalpy at 298.15 K (kcal/mol): -1761.432195707
Atomization free energy at 298.15 K (kcal/mol): -1620.8595120541