Molecule SMILES: CC1CCOCC1C#C
Rotational constants A, B, C (GHz): 2.00441, 1.63816, 1.17082
Dipole moment mu (Debye): 1.478
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1163.6646
Zero-point vibrational energy (Hartree): 0.182878
Internal energy at 0 K (Hartree): -387.070593
Internal energy at 298.15 K (Hartree): -387.061686
Enthalpy at 298.15 K (Hartree): -387.060741
Free energy at 298.15 K (Hartree): -387.103707
Heat capacity at 298.15 K (cal/mol K): 34.778
Atomization energy at 0 K (kcal/mol): -2025.951712058
Atomization energy at 298.15 K (kcal/mol): -2039.0271170911
Atomization enthalpy at 298.15 K (kcal/mol): -2050.88138961
Atomization free energy at 298.15 K (kcal/mol): -1884.105185135