Molecule SMILES: CC1(C)OCOC1C#C
Rotational constants A, B, C (GHz): 2.29238, 1.60643, 1.25917
Dipole moment mu (Debye): 1.0539
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1087.9523
Zero-point vibrational energy (Hartree): 0.156724
Internal energy at 0 K (Hartree): -422.99618
Internal energy at 298.15 K (Hartree): -422.986779
Enthalpy at 298.15 K (Hartree): -422.985835
Free energy at 298.15 K (Hartree): -423.030368
Heat capacity at 298.15 K (cal/mol K): 35.014
Atomization energy at 0 K (kcal/mol): -1842.923651992
Atomization energy at 298.15 K (kcal/mol): -1853.911334582
Atomization enthalpy at 298.15 K (kcal/mol): -1864.5802426
Atomization free energy at 298.15 K (kcal/mol): -1714.866007835