Molecule SMILES: C#CC12C3OC4C(C14)C23
Rotational constants A, B, C (GHz): 4.08757, 1.46393, 1.3709
Dipole moment mu (Debye): 1.237
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 944.6906
Zero-point vibrational energy (Hartree): 0.112955
Internal energy at 0 K (Hartree): -383.396684
Internal energy at 298.15 K (Hartree): -383.390211
Enthalpy at 298.15 K (Hartree): -383.389267
Free energy at 298.15 K (Hartree): -383.427361
Heat capacity at 298.15 K (cal/mol K): 26.899
Atomization energy at 0 K (kcal/mol): -1604.095609119
Atomization energy at 298.15 K (kcal/mol): -1613.3670545941
Atomization enthalpy at 298.15 K (kcal/mol): -1621.663978592
Atomization free energy at 298.15 K (kcal/mol): -1500.8327280791