Molecule SMILES: CC#CCC(C)(O)CO
Rotational constants A, B, C (GHz): 4.23175, 0.70235, 0.69225
Dipole moment mu (Debye): 2.0846
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1733.7281
Zero-point vibrational energy (Hartree): 0.178378
Internal energy at 0 K (Hartree): -424.203272
Internal energy at 298.15 K (Hartree): -424.191733
Enthalpy at 298.15 K (Hartree): -424.190788
Free energy at 298.15 K (Hartree): -424.241197
Heat capacity at 298.15 K (cal/mol K): 40.601
Atomization energy at 0 K (kcal/mol): -1972.5331259061
Atomization energy at 298.15 K (kcal/mol): -1983.9562997421
Atomization enthalpy at 298.15 K (kcal/mol): -1995.810572261
Atomization free energy at 298.15 K (kcal/mol): -1833.4495211101