Molecule SMILES: CC1OC(C#C)C1C#C
Rotational constants A, B, C (GHz): 1.89813, 1.70164, 1.15234
Dipole moment mu (Debye): 1.3814
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1125.5497
Zero-point vibrational energy (Hartree): 0.13258
Internal energy at 0 K (Hartree): -384.601428
Internal energy at 298.15 K (Hartree): -384.592117
Enthalpy at 298.15 K (Hartree): -384.591173
Free energy at 298.15 K (Hartree): -384.636097
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -1732.231691901
Atomization energy at 298.15 K (kcal/mol): -1741.499372322
Atomization enthalpy at 298.15 K (kcal/mol): -1750.98228833
Atomization free energy at 298.15 K (kcal/mol): -1618.102865017