Molecule SMILES: CC1COC1(C#C)C#C
Rotational constants A, B, C (GHz): 1.9241, 1.58149, 1.25693
Dipole moment mu (Debye): 2.0112
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1117.8882
Zero-point vibrational energy (Hartree): 0.132157
Internal energy at 0 K (Hartree): -384.594762
Internal energy at 298.15 K (Hartree): -384.585314
Enthalpy at 298.15 K (Hartree): -384.584369
Free energy at 298.15 K (Hartree): -384.629136
Heat capacity at 298.15 K (cal/mol K): 34.858
Atomization energy at 0 K (kcal/mol): -1728.0487169071
Atomization energy at 298.15 K (kcal/mol): -1737.230428595
Atomization enthalpy at 298.15 K (kcal/mol): -1746.712717094
Atomization free energy at 298.15 K (kcal/mol): -1613.734774868