Molecule SMILES: OCC1(CC#C)CO1
Rotational constants A, B, C (GHz): 3.38945, 1.46693, 1.20201
Dipole moment mu (Debye): 1.7079
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1016.1947
Zero-point vibrational energy (Hartree): 0.128165
Internal energy at 0 K (Hartree): -383.678718
Internal energy at 298.15 K (Hartree): -383.670313
Enthalpy at 298.15 K (Hartree): -383.669369
Free energy at 298.15 K (Hartree): -383.711748
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1547.9040606961
Atomization energy at 298.15 K (kcal/mol): -1556.8504565091
Atomization enthalpy at 298.15 K (kcal/mol): -1565.741004021
Atomization free energy at 298.15 K (kcal/mol): -1441.617841294