Molecule SMILES: OCCC1CC1C#C
Rotational constants A, B, C (GHz): 3.64056, 1.08004, 0.89894
Dipole moment mu (Debye): 2.0897
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1280.826
Zero-point vibrational energy (Hartree): 0.151951
Internal energy at 0 K (Hartree): -347.752005
Internal energy at 298.15 K (Hartree): -347.742987
Enthalpy at 298.15 K (Hartree): -347.742043
Free energy at 298.15 K (Hartree): -347.786062
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -1730.225545628
Atomization energy at 298.15 K (kcal/mol): -1740.5650114211
Atomization enthalpy at 298.15 K (kcal/mol): -1750.641550943
Atomization free energy at 298.15 K (kcal/mol): -1611.4688398691