Molecule SMILES: CC1(C)OCCC1C#C
Rotational constants A, B, C (GHz): 2.28189, 1.49844, 1.15426
Dipole moment mu (Debye): 0.8953
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1166.5547
Zero-point vibrational energy (Hartree): 0.180803
Internal energy at 0 K (Hartree): -387.074704
Internal energy at 298.15 K (Hartree): -387.065022
Enthalpy at 298.15 K (Hartree): -387.064078
Free energy at 298.15 K (Hartree): -387.10885
Heat capacity at 298.15 K (cal/mol K): 36.736
Atomization energy at 0 K (kcal/mol): -2028.531401557
Atomization energy at 298.15 K (kcal/mol): -2041.120487115
Atomization enthalpy at 298.15 K (kcal/mol): -2052.975387143
Atomization free energy at 298.15 K (kcal/mol): -1887.332463922