Molecule SMILES: COC1(CC1C#C)C#C
Rotational constants A, B, C (GHz): 2.55281, 1.23863, 1.0044
Dipole moment mu (Debye): 1.5674
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1232.9278
Zero-point vibrational energy (Hartree): 0.131554
Internal energy at 0 K (Hartree): -384.590827
Internal energy at 298.15 K (Hartree): -384.581118
Enthalpy at 298.15 K (Hartree): -384.580174
Free energy at 298.15 K (Hartree): -384.625201
Heat capacity at 298.15 K (cal/mol K): 35.75
Atomization energy at 0 K (kcal/mol): -1725.579468992
Atomization energy at 298.15 K (kcal/mol): -1734.597400831
Atomization enthalpy at 298.15 K (kcal/mol): -1744.080316839
Atomization free energy at 298.15 K (kcal/mol): -1611.265526953