Molecule SMILES: CC#CC(O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.71935, 0.95429, 0.83331
Dipole moment mu (Debye): 2.4929
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1508.8254
Zero-point vibrational energy (Hartree): 0.177874
Internal energy at 0 K (Hartree): -424.207714
Internal energy at 298.15 K (Hartree): -424.196155
Enthalpy at 298.15 K (Hartree): -424.195211
Free energy at 298.15 K (Hartree): -424.245847
Heat capacity at 298.15 K (cal/mol K): 41.217
Atomization energy at 0 K (kcal/mol): -1975.3205208841
Atomization energy at 298.15 K (kcal/mol): -1986.73114454
Atomization enthalpy at 298.15 K (kcal/mol): -1998.586044568
Atomization free energy at 298.15 K (kcal/mol): -1836.3674379601