Molecule SMILES: CC#CC(C)C(O)CO
Rotational constants A, B, C (GHz): 2.95322, 0.79531, 0.65409
Dipole moment mu (Debye): 3.1218
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1742.5041
Zero-point vibrational energy (Hartree): 0.179417
Internal energy at 0 K (Hartree): -424.202868
Internal energy at 298.15 K (Hartree): -424.191508
Enthalpy at 298.15 K (Hartree): -424.190564
Free energy at 298.15 K (Hartree): -424.240442
Heat capacity at 298.15 K (cal/mol K): 39.798
Atomization energy at 0 K (kcal/mol): -1972.2796122701
Atomization energy at 298.15 K (kcal/mol): -1983.8151102171
Atomization enthalpy at 298.15 K (kcal/mol): -1995.670010245
Atomization free energy at 298.15 K (kcal/mol): -1832.975751815