Molecule SMILES: OCC1(CC1O)C#C
Rotational constants A, B, C (GHz): 3.08745, 1.65359, 1.30701
Dipole moment mu (Debye): 2.5112
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 959.0454
Zero-point vibrational energy (Hartree): 0.128566
Internal energy at 0 K (Hartree): -383.679631
Internal energy at 298.15 K (Hartree): -383.671252
Enthalpy at 298.15 K (Hartree): -383.670308
Free energy at 298.15 K (Hartree): -383.712016
Heat capacity at 298.15 K (cal/mol K): 31.775
Atomization energy at 0 K (kcal/mol): -1548.476976413
Atomization energy at 298.15 K (kcal/mol): -1557.43968746
Atomization enthalpy at 298.15 K (kcal/mol): -1566.330234972
Atomization free energy at 298.15 K (kcal/mol): -1441.786013706