Molecule SMILES: C#CC12OC3C1C=CC23
Rotational constants A, B, C (GHz): 2.98912, 1.71287, 1.38443
Dipole moment mu (Debye): 1.9051
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 938.8869
Zero-point vibrational energy (Hartree): 0.111876
Internal energy at 0 K (Hartree): -383.37356
Internal energy at 298.15 K (Hartree): -383.366731
Enthalpy at 298.15 K (Hartree): -383.365787
Free energy at 298.15 K (Hartree): -383.404569
Heat capacity at 298.15 K (cal/mol K): 27.934
Atomization energy at 0 K (kcal/mol): -1589.585091003
Atomization energy at 298.15 K (kcal/mol): -1598.633143274
Atomization enthalpy at 298.15 K (kcal/mol): -1606.930067272
Atomization free energy at 298.15 K (kcal/mol): -1486.530542951