Molecule SMILES: CC1C2OC2(C)C1C#C
Rotational constants A, B, C (GHz): 2.11672, 1.71271, 1.1514
Dipole moment mu (Debye): 1.9644
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1135.5152
Zero-point vibrational energy (Hartree): 0.156322
Internal energy at 0 K (Hartree): -385.829661
Internal energy at 298.15 K (Hartree): -385.820397
Enthalpy at 298.15 K (Hartree): -385.819453
Free energy at 298.15 K (Hartree): -385.863247
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -1875.107333584
Atomization energy at 298.15 K (kcal/mol): -1886.181612416
Atomization enthalpy at 298.15 K (kcal/mol): -1896.850520434
Atomization free energy at 298.15 K (kcal/mol): -1746.927952681