Molecule SMILES: CC1OC(C=C1)C#C
Rotational constants A, B, C (GHz): 5.06532, 1.39767, 1.22187
Dipole moment mu (Debye): 1.6287
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1006.3004
Zero-point vibrational energy (Hartree): 0.129072
Internal energy at 0 K (Hartree): -346.571037
Internal energy at 298.15 K (Hartree): -346.563208
Enthalpy at 298.15 K (Hartree): -346.562263
Free energy at 298.15 K (Hartree): -346.603376
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1617.00911683
Atomization energy at 298.15 K (kcal/mol): -1626.317585336
Atomization enthalpy at 298.15 K (kcal/mol): -1635.207505339
Atomization free energy at 298.15 K (kcal/mol): -1510.545312381