Molecule SMILES: CC(CO)COCC#C
Rotational constants A, B, C (GHz): 5.38107, 0.56374, 0.53393
Dipole moment mu (Debye): 2.4833
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 2047.2835
Zero-point vibrational energy (Hartree): 0.178353
Internal energy at 0 K (Hartree): -424.172373
Internal energy at 298.15 K (Hartree): -424.161126
Enthalpy at 298.15 K (Hartree): -424.160182
Free energy at 298.15 K (Hartree): -424.209816
Heat capacity at 298.15 K (cal/mol K): 39.145
Atomization energy at 0 K (kcal/mol): -1953.143725315
Atomization energy at 298.15 K (kcal/mol): -1964.750131779
Atomization enthalpy at 298.15 K (kcal/mol): -1976.605031807
Atomization free energy at 298.15 K (kcal/mol): -1813.757661181