Molecule SMILES: CC(CC#C)C(N)=O
Rotational constants A, B, C (GHz): 4.40251, 1.09725, 1.03331
Dipole moment mu (Debye): 3.4474
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1168.5949
Zero-point vibrational energy (Hartree): 0.139621
Internal energy at 0 K (Hartree): -363.871177
Internal energy at 298.15 K (Hartree): -363.861533
Enthalpy at 298.15 K (Hartree): -363.860589
Free energy at 298.15 K (Hartree): -363.906233
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -1656.4028768321
Atomization energy at 298.15 K (kcal/mol): -1665.4603417381
Atomization enthalpy at 298.15 K (kcal/mol): -1674.943885255
Atomization free energy at 298.15 K (kcal/mol): -1544.6504265311