Molecule SMILES: CC1(COC1)CCC#C
Rotational constants A, B, C (GHz): 3.43447, 0.81403, 0.75496
Dipole moment mu (Debye): 1.6437
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1569.3425
Zero-point vibrational energy (Hartree): 0.180261
Internal energy at 0 K (Hartree): -387.037921
Internal energy at 298.15 K (Hartree): -387.02791
Enthalpy at 298.15 K (Hartree): -387.026966
Free energy at 298.15 K (Hartree): -387.073864
Heat capacity at 298.15 K (cal/mol K): 36.435
Atomization energy at 0 K (kcal/mol): -2005.44973801
Atomization energy at 298.15 K (kcal/mol): -2017.8323731071
Atomization enthalpy at 298.15 K (kcal/mol): -2029.687273135
Atomization free energy at 298.15 K (kcal/mol): -1865.3784340481