Molecule SMILES: CC#CC(O)C(C)CO
Rotational constants A, B, C (GHz): 3.10728, 0.75725, 0.64474
Dipole moment mu (Debye): 0.8148
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1774.1265
Zero-point vibrational energy (Hartree): 0.178572
Internal energy at 0 K (Hartree): -424.196007
Internal energy at 298.15 K (Hartree): -424.184226
Enthalpy at 298.15 K (Hartree): -424.183282
Free energy at 298.15 K (Hartree): -424.234514
Heat capacity at 298.15 K (cal/mol K): 40.503
Atomization energy at 0 K (kcal/mol): -1967.9742730211
Atomization energy at 298.15 K (kcal/mol): -1979.2455896791
Atomization enthalpy at 298.15 K (kcal/mol): -1991.1004897071
Atomization free energy at 298.15 K (kcal/mol): -1829.255878463