Molecule SMILES: OC(CC1CO1)C#C
Rotational constants A, B, C (GHz): 4.89215, 1.05173, 0.95197
Dipole moment mu (Debye): 2.8012
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1206.0091
Zero-point vibrational energy (Hartree): 0.127862
Internal energy at 0 K (Hartree): -383.672679
Internal energy at 298.15 K (Hartree): -383.664028
Enthalpy at 298.15 K (Hartree): -383.663084
Free energy at 298.15 K (Hartree): -383.706378
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -1544.1145338451
Atomization energy at 298.15 K (kcal/mol): -1552.906562444
Atomization enthalpy at 298.15 K (kcal/mol): -1561.797109956
Atomization free energy at 298.15 K (kcal/mol): -1438.248117964