Molecule SMILES: CCC#CC(C)(O)CO
Rotational constants A, B, C (GHz): 3.1752, 0.69953, 0.66136
Dipole moment mu (Debye): 2.7156
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1825.9734
Zero-point vibrational energy (Hartree): 0.178955
Internal energy at 0 K (Hartree): -424.203172
Internal energy at 298.15 K (Hartree): -424.191784
Enthalpy at 298.15 K (Hartree): -424.190839
Free energy at 298.15 K (Hartree): -424.241334
Heat capacity at 298.15 K (cal/mol K): 40.4
Atomization energy at 0 K (kcal/mol): -1972.4703750061
Atomization energy at 298.15 K (kcal/mol): -1983.9883027011
Atomization enthalpy at 298.15 K (kcal/mol): -1995.84257522
Atomization free energy at 298.15 K (kcal/mol): -1833.5354898431