Molecule SMILES: COc1c(cco1)C#C
Rotational constants A, B, C (GHz): 2.43931, 1.52615, 0.94442
Dipole moment mu (Debye): 2.1039
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1186.316
Zero-point vibrational energy (Hartree): 0.111148
Internal energy at 0 K (Hartree): -420.612632
Internal energy at 298.15 K (Hartree): -420.604076
Enthalpy at 298.15 K (Hartree): -420.603132
Free energy at 298.15 K (Hartree): -420.646429
Heat capacity at 298.15 K (cal/mol K): 31.036
Atomization energy at 0 K (kcal/mol): -1602.9290698881
Atomization energy at 298.15 K (kcal/mol): -1610.8927866071
Atomization enthalpy at 298.15 K (kcal/mol): -1619.189710605
Atomization free energy at 298.15 K (kcal/mol): -1501.3679932561