Molecule SMILES: CC(O)COCCC#C
Rotational constants A, B, C (GHz): 4.94602, 0.5603, 0.55509
Dipole moment mu (Debye): 1.6616
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 2039.2824
Zero-point vibrational energy (Hartree): 0.179024
Internal energy at 0 K (Hartree): -424.185956
Internal energy at 298.15 K (Hartree): -424.174991
Enthalpy at 298.15 K (Hartree): -424.174047
Free energy at 298.15 K (Hartree): -424.223223
Heat capacity at 298.15 K (cal/mol K): 38.805
Atomization energy at 0 K (kcal/mol): -1961.667180062
Atomization energy at 298.15 K (kcal/mol): -1973.450544064
Atomization enthalpy at 298.15 K (kcal/mol): -1985.305444092
Atomization free energy at 298.15 K (kcal/mol): -1822.170674344