Molecule SMILES: OCC1CC1(O)C#C
Rotational constants A, B, C (GHz): 3.50895, 1.40166, 1.30699
Dipole moment mu (Debye): 2.7097
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 997.2798
Zero-point vibrational energy (Hartree): 0.12808
Internal energy at 0 K (Hartree): -383.679838
Internal energy at 298.15 K (Hartree): -383.671231
Enthalpy at 298.15 K (Hartree): -383.670287
Free energy at 298.15 K (Hartree): -383.712704
Heat capacity at 298.15 K (cal/mol K): 32.072
Atomization energy at 0 K (kcal/mol): -1548.6068707761
Atomization energy at 298.15 K (kcal/mol): -1557.4265097711
Atomization enthalpy at 298.15 K (kcal/mol): -1566.317057283
Atomization free energy at 298.15 K (kcal/mol): -1442.217739898