Molecule SMILES: CC(C#C)C(O)CCO
Rotational constants A, B, C (GHz): 3.46508, 0.73063, 0.68906
Dipole moment mu (Debye): 0.9289
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1697.486
Zero-point vibrational energy (Hartree): 0.178632
Internal energy at 0 K (Hartree): -424.184136
Internal energy at 298.15 K (Hartree): -424.172838
Enthalpy at 298.15 K (Hartree): -424.171894
Free energy at 298.15 K (Hartree): -424.221055
Heat capacity at 298.15 K (cal/mol K): 40.309
Atomization energy at 0 K (kcal/mol): -1960.5251136821
Atomization energy at 298.15 K (kcal/mol): -1972.0995171871
Atomization enthalpy at 298.15 K (kcal/mol): -1983.9544172151
Atomization free energy at 298.15 K (kcal/mol): -1820.810234832