Molecule SMILES: COC(=O)C#CC=O
Rotational constants A, B, C (GHz): 7.56677, 0.78577, 0.73507
Dipole moment mu (Debye): 3.233
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1445.0813
Zero-point vibrational energy (Hartree): 0.080938
Internal energy at 0 K (Hartree): -418.472083
Internal energy at 298.15 K (Hartree): -418.463423
Enthalpy at 298.15 K (Hartree): -418.462479
Free energy at 298.15 K (Hartree): -418.506794
Heat capacity at 298.15 K (cal/mol K): 27.349
Atomization energy at 0 K (kcal/mol): -1282.2481255461
Atomization energy at 298.15 K (kcal/mol): -1287.479668079
Atomization enthalpy at 298.15 K (kcal/mol): -1293.998231571
Atomization free energy at 298.15 K (kcal/mol): -1203.502648645