Molecule SMILES: CC(C)(CO)C(O)C#C
Rotational constants A, B, C (GHz): 2.70655, 1.10299, 0.96133
Dipole moment mu (Debye): 0.3784
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1310.8929
Zero-point vibrational energy (Hartree): 0.178001
Internal energy at 0 K (Hartree): -424.185144
Internal energy at 298.15 K (Hartree): -424.173931
Enthalpy at 298.15 K (Hartree): -424.172987
Free energy at 298.15 K (Hartree): -424.22064
Heat capacity at 298.15 K (cal/mol K): 41.357
Atomization energy at 0 K (kcal/mol): -1961.1576427541
Atomization energy at 298.15 K (kcal/mol): -1972.785384524
Atomization enthalpy at 298.15 K (kcal/mol): -1984.640284552
Atomization free energy at 298.15 K (kcal/mol): -1820.549818597