Molecule SMILES: C#CC12OC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.96544, 1.59951, 1.40975
Dipole moment mu (Debye): 1.9125
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 913.9589
Zero-point vibrational energy (Hartree): 0.112428
Internal energy at 0 K (Hartree): -383.366299
Internal energy at 298.15 K (Hartree): -383.359872
Enthalpy at 298.15 K (Hartree): -383.358928
Free energy at 298.15 K (Hartree): -383.396891
Heat capacity at 298.15 K (cal/mol K): 26.793
Atomization energy at 0 K (kcal/mol): -1585.0287481541
Atomization energy at 298.15 K (kcal/mol): -1594.329059043
Atomization enthalpy at 298.15 K (kcal/mol): -1602.625983041
Atomization free energy at 298.15 K (kcal/mol): -1481.712528849