Molecule SMILES: CC#CC(CO)C(N)=O
Rotational constants A, B, C (GHz): 2.45954, 0.97571, 0.72332
Dipole moment mu (Debye): 3.9777
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1555.0867
Zero-point vibrational energy (Hartree): 0.145152
Internal energy at 0 K (Hartree): -439.089807
Internal energy at 298.15 K (Hartree): -439.079006
Enthalpy at 298.15 K (Hartree): -439.078062
Free energy at 298.15 K (Hartree): -439.127763
Heat capacity at 298.15 K (cal/mol K): 37.096
Atomization energy at 0 K (kcal/mol): -1753.0712657911
Atomization energy at 298.15 K (kcal/mol): -1762.291255528
Atomization enthalpy at 298.15 K (kcal/mol): -1772.367167541
Atomization free energy at 298.15 K (kcal/mol): -1633.7554495131