Molecule SMILES: CC#CC(CO)NC=O
Rotational constants A, B, C (GHz): 1.92704, 1.01544, 0.73691
Dipole moment mu (Debye): 3.6673
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1567.4947
Zero-point vibrational energy (Hartree): 0.145516
Internal energy at 0 K (Hartree): -439.081696
Internal energy at 298.15 K (Hartree): -439.071066
Enthalpy at 298.15 K (Hartree): -439.070122
Free energy at 298.15 K (Hartree): -439.119837
Heat capacity at 298.15 K (cal/mol K): 35.794
Atomization energy at 0 K (kcal/mol): -1747.9815402921
Atomization energy at 298.15 K (kcal/mol): -1757.308834068
Atomization enthalpy at 298.15 K (kcal/mol): -1767.3847460811
Atomization free energy at 298.15 K (kcal/mol): -1628.7818131791