Molecule SMILES: CC#CC(O)C(N)=O
Rotational constants A, B, C (GHz): 3.63563, 1.18245, 0.94597
Dipole moment mu (Debye): 4.4916
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1208.0584
Zero-point vibrational energy (Hartree): 0.116764
Internal energy at 0 K (Hartree): -399.806338
Internal energy at 298.15 K (Hartree): -399.797113
Enthalpy at 298.15 K (Hartree): -399.796168
Free energy at 298.15 K (Hartree): -399.841327
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1479.3825879321
Atomization energy at 298.15 K (kcal/mol): -1486.925246112
Atomization enthalpy at 298.15 K (kcal/mol): -1495.2221701101
Atomization free energy at 298.15 K (kcal/mol): -1380.703032628