Molecule SMILES: C#CC1=CC2OC2C1
Rotational constants A, B, C (GHz): 6.24423, 1.41577, 1.26156
Dipole moment mu (Debye): 1.7049
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 930.7946
Zero-point vibrational energy (Hartree): 0.106933
Internal energy at 0 K (Hartree): -345.361167
Internal energy at 298.15 K (Hartree): -345.354504
Enthalpy at 298.15 K (Hartree): -345.35356
Free energy at 298.15 K (Hartree): -345.391849
Heat capacity at 298.15 K (cal/mol K): 25.897
Atomization energy at 0 K (kcal/mol): -1485.6564229141
Atomization energy at 298.15 K (kcal/mol): -1493.9194614261
Atomization enthalpy at 298.15 K (kcal/mol): -1501.624016928
Atomization free energy at 298.15 K (kcal/mol): -1391.523797824