Molecule SMILES: OCCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.99341, 1.41149, 1.07404
Dipole moment mu (Debye): 0.9878
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1096.4615
Zero-point vibrational energy (Hartree): 0.12751
Internal energy at 0 K (Hartree): -383.673051
Internal energy at 298.15 K (Hartree): -383.664249
Enthalpy at 298.15 K (Hartree): -383.663305
Free energy at 298.15 K (Hartree): -383.706768
Heat capacity at 298.15 K (cal/mol K): 31.427
Atomization energy at 0 K (kcal/mol): -1544.347967193
Atomization energy at 298.15 K (kcal/mol): -1553.0452419331
Atomization enthalpy at 298.15 K (kcal/mol): -1561.935789445
Atomization free energy at 298.15 K (kcal/mol): -1438.4928464741