Molecule SMILES: C#CC12CC3C(OC1)C23
Rotational constants A, B, C (GHz): 3.43948, 1.51757, 1.30702
Dipole moment mu (Debye): 1.2218
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 990.8278
Zero-point vibrational energy (Hartree): 0.136654
Internal energy at 0 K (Hartree): -384.622334
Internal energy at 298.15 K (Hartree): -384.6152
Enthalpy at 298.15 K (Hartree): -384.614256
Free energy at 298.15 K (Hartree): -384.653592
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -1745.3503950551
Atomization energy at 298.15 K (kcal/mol): -1755.9841625691
Atomization enthalpy at 298.15 K (kcal/mol): -1765.467078577
Atomization free energy at 298.15 K (kcal/mol): -1629.0811349721