Molecule SMILES: CCC(C#C)C1OC1C
Rotational constants A, B, C (GHz): 2.23297, 1.10162, 0.86343
Dipole moment mu (Debye): 1.222
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1449.0321
Zero-point vibrational energy (Hartree): 0.179199
Internal energy at 0 K (Hartree): -387.045653
Internal energy at 298.15 K (Hartree): -387.035145
Enthalpy at 298.15 K (Hartree): -387.0342
Free energy at 298.15 K (Hartree): -387.081693
Heat capacity at 298.15 K (cal/mol K): 38.005
Atomization energy at 0 K (kcal/mol): -2010.3016375981
Atomization energy at 298.15 K (kcal/mol): -2022.3724007221
Atomization enthalpy at 298.15 K (kcal/mol): -2034.226673241
Atomization free energy at 298.15 K (kcal/mol): -1870.291202009