Molecule SMILES: CCC(C#C)C(C)(C)O
Rotational constants A, B, C (GHz): 1.94036, 1.32125, 0.9772
Dipole moment mu (Debye): 1.3201
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1360.5806
Zero-point vibrational energy (Hartree): 0.201237
Internal energy at 0 K (Hartree): -388.270286
Internal energy at 298.15 K (Hartree): -388.258883
Enthalpy at 298.15 K (Hartree): -388.257939
Free energy at 298.15 K (Hartree): -388.305999
Heat capacity at 298.15 K (cal/mol K): 42.714
Atomization energy at 0 K (kcal/mol): -2150.9182468811
Atomization energy at 298.15 K (kcal/mol): -2164.2044949381
Atomization enthalpy at 298.15 K (kcal/mol): -2177.245386976
Atomization free energy at 298.15 K (kcal/mol): -1997.3316540771