Molecule SMILES: CCC1OCC1(C)C#C
Rotational constants A, B, C (GHz): 2.55302, 1.08927, 1.01919
Dipole moment mu (Debye): 1.2026
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1336.8958
Zero-point vibrational energy (Hartree): 0.179891
Internal energy at 0 K (Hartree): -387.046213
Internal energy at 298.15 K (Hartree): -387.036128
Enthalpy at 298.15 K (Hartree): -387.035184
Free energy at 298.15 K (Hartree): -387.081187
Heat capacity at 298.15 K (cal/mol K): 37.338
Atomization energy at 0 K (kcal/mol): -2010.6530426381
Atomization energy at 298.15 K (kcal/mol): -2022.989242069
Atomization enthalpy at 298.15 K (kcal/mol): -2034.844142097
Atomization free energy at 298.15 K (kcal/mol): -1869.973682455