Molecule SMILES: CC(CO)CC#CCO
Rotational constants A, B, C (GHz): 4.85759, 0.51904, 0.49304
Dipole moment mu (Debye): 1.4845
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 2220.1677
Zero-point vibrational energy (Hartree): 0.179141
Internal energy at 0 K (Hartree): -424.186384
Internal energy at 298.15 K (Hartree): -424.174786
Enthalpy at 298.15 K (Hartree): -424.173841
Free energy at 298.15 K (Hartree): -424.225932
Heat capacity at 298.15 K (cal/mol K): 39.577
Atomization energy at 0 K (kcal/mol): -1961.935753914
Atomization energy at 298.15 K (kcal/mol): -1973.321904719
Atomization enthalpy at 298.15 K (kcal/mol): -1985.176177238
Atomization free energy at 298.15 K (kcal/mol): -1823.870596225