Molecule SMILES: CC(=O)OCC#CC#C
Rotational constants A, B, C (GHz): 6.91728, 0.54254, 0.50623
Dipole moment mu (Debye): 1.4548
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 2049.0107
Zero-point vibrational energy (Hartree): 0.108715
Internal energy at 0 K (Hartree): -420.605177
Internal energy at 298.15 K (Hartree): -420.595232
Enthalpy at 298.15 K (Hartree): -420.594288
Free energy at 298.15 K (Hartree): -420.64214
Heat capacity at 298.15 K (cal/mol K): 33.614
Atomization energy at 0 K (kcal/mol): -1598.2509902931
Atomization energy at 298.15 K (kcal/mol): -1605.343097011
Atomization enthalpy at 298.15 K (kcal/mol): -1613.640021009
Atomization free energy at 298.15 K (kcal/mol): -1498.676607155