Molecule SMILES: CC#CC(=O)C=O
Rotational constants A, B, C (GHz): 7.48524, 1.24204, 1.07239
Dipole moment mu (Debye): 5.6058
Isotropic polarizability alpha (Bohr^3): 59.26
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.1058
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 1019.8921
Zero-point vibrational energy (Hartree): 0.074732
Internal energy at 0 K (Hartree): -343.239068
Internal energy at 298.15 K (Hartree): -343.231079
Enthalpy at 298.15 K (Hartree): -343.230135
Free energy at 298.15 K (Hartree): -343.274271
Heat capacity at 298.15 K (cal/mol K): 24.832
Atomization energy at 0 K (kcal/mol): -1176.553019622
Atomization energy at 298.15 K (kcal/mol): -1181.3170679501
Atomization enthalpy at 298.15 K (kcal/mol): -1187.243262946
Atomization free energy at 298.15 K (kcal/mol): -1107.499419226