Molecule SMILES: CCC(O)(CC#C)C=O
Rotational constants A, B, C (GHz): 2.06514, 1.31203, 1.0065
Dipole moment mu (Debye): 1.5747
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1268.7206
Zero-point vibrational energy (Hartree): 0.154593
Internal energy at 0 K (Hartree): -423.004739
Internal energy at 298.15 K (Hartree): -422.994242
Enthalpy at 298.15 K (Hartree): -422.993297
Free energy at 298.15 K (Hartree): -423.040424
Heat capacity at 298.15 K (cal/mol K): 37.914
Atomization energy at 0 K (kcal/mol): -1848.294501523
Atomization energy at 298.15 K (kcal/mol): -1858.594434249
Atomization enthalpy at 298.15 K (kcal/mol): -1869.262714758
Atomization free energy at 298.15 K (kcal/mol): -1721.176238339