Molecule SMILES: C#CCC1(COC1)CO
Rotational constants A, B, C (GHz): 2.58184, 1.23035, 1.03741
Dipole moment mu (Debye): 2.5915
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1213.7297
Zero-point vibrational energy (Hartree): 0.157345
Internal energy at 0 K (Hartree): -422.961423
Internal energy at 298.15 K (Hartree): -422.95194
Enthalpy at 298.15 K (Hartree): -422.950996
Free energy at 298.15 K (Hartree): -422.996236
Heat capacity at 298.15 K (cal/mol K): 34.729
Atomization energy at 0 K (kcal/mol): -1821.1133216791
Atomization energy at 298.15 K (kcal/mol): -1832.0495485311
Atomization enthalpy at 298.15 K (kcal/mol): -1842.718456549
Atomization free energy at 298.15 K (kcal/mol): -1693.447870647