Molecule SMILES: CC1(C#C)C2CC1OC2
Rotational constants A, B, C (GHz): 2.51671, 1.80642, 1.33961
Dipole moment mu (Debye): 1.7849
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1014.3506
Zero-point vibrational energy (Hartree): 0.159126
Internal energy at 0 K (Hartree): -385.830806
Internal energy at 298.15 K (Hartree): -385.82272
Enthalpy at 298.15 K (Hartree): -385.821776
Free energy at 298.15 K (Hartree): -385.862888
Heat capacity at 298.15 K (cal/mol K): 32.462
Atomization energy at 0 K (kcal/mol): -1875.8258313891
Atomization energy at 298.15 K (kcal/mol): -1887.6393158231
Atomization enthalpy at 298.15 K (kcal/mol): -1898.308223841
Atomization free energy at 298.15 K (kcal/mol): -1746.7026769501