Molecule SMILES: CC1(COC1C#C)C#C
Rotational constants A, B, C (GHz): 2.48131, 1.29068, 1.12064
Dipole moment mu (Debye): 1.4985
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1162.7533
Zero-point vibrational energy (Hartree): 0.132405
Internal energy at 0 K (Hartree): -384.598157
Internal energy at 298.15 K (Hartree): -384.588828
Enthalpy at 298.15 K (Hartree): -384.587884
Free energy at 298.15 K (Hartree): -384.632194
Heat capacity at 298.15 K (cal/mol K): 34.684
Atomization energy at 0 K (kcal/mol): -1730.1791099621
Atomization energy at 298.15 K (kcal/mol): -1739.435495221
Atomization enthalpy at 298.15 K (kcal/mol): -1748.918411229
Atomization free energy at 298.15 K (kcal/mol): -1615.65369739