Molecule SMILES: CCC1OCCC1C#C
Rotational constants A, B, C (GHz): 1.93961, 1.52604, 0.93323
Dipole moment mu (Debye): 1.1528
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1311.3757
Zero-point vibrational energy (Hartree): 0.181964
Internal energy at 0 K (Hartree): -387.069015
Internal energy at 298.15 K (Hartree): -387.059491
Enthalpy at 298.15 K (Hartree): -387.058546
Free energy at 298.15 K (Hartree): -387.104412
Heat capacity at 298.15 K (cal/mol K): 35.382
Atomization energy at 0 K (kcal/mol): -2024.961502856
Atomization energy at 298.15 K (kcal/mol): -2037.649734836
Atomization enthalpy at 298.15 K (kcal/mol): -2049.504007355
Atomization free energy at 298.15 K (kcal/mol): -1884.54757898