Molecule SMILES: CC1OCCCC1C#C
Rotational constants A, B, C (GHz): 1.99615, 1.67892, 1.18865
Dipole moment mu (Debye): 1.3732
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1155.8956
Zero-point vibrational energy (Hartree): 0.182725
Internal energy at 0 K (Hartree): -387.074696
Internal energy at 298.15 K (Hartree): -387.065769
Enthalpy at 298.15 K (Hartree): -387.064825
Free energy at 298.15 K (Hartree): -387.107825
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -2028.5263814851
Atomization energy at 298.15 K (kcal/mol): -2041.589236338
Atomization enthalpy at 298.15 K (kcal/mol): -2053.444136366
Atomization free energy at 298.15 K (kcal/mol): -1886.689267197