Molecule SMILES: CC(C)OC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.26626, 1.313, 0.93032
Dipole moment mu (Debye): 1.0209
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1337.0942
Zero-point vibrational energy (Hartree): 0.178412
Internal energy at 0 K (Hartree): -387.040181
Internal energy at 298.15 K (Hartree): -387.029823
Enthalpy at 298.15 K (Hartree): -387.028879
Free energy at 298.15 K (Hartree): -387.076056
Heat capacity at 298.15 K (cal/mol K): 38.626
Atomization energy at 0 K (kcal/mol): -2006.8679083501
Atomization energy at 298.15 K (kcal/mol): -2019.032797824
Atomization enthalpy at 298.15 K (kcal/mol): -2030.887697852
Atomization free energy at 298.15 K (kcal/mol): -1866.753933776