Molecule SMILES: C#CC12OC3C4C3C1C24
Rotational constants A, B, C (GHz): 4.57502, 1.49949, 1.35048
Dipole moment mu (Debye): 1.7131
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 933.8381
Zero-point vibrational energy (Hartree): 0.112685
Internal energy at 0 K (Hartree): -383.391779
Internal energy at 298.15 K (Hartree): -383.385339
Enthalpy at 298.15 K (Hartree): -383.384395
Free energy at 298.15 K (Hartree): -383.422337
Heat capacity at 298.15 K (cal/mol K): 26.939
Atomization energy at 0 K (kcal/mol): -1601.017677474
Atomization energy at 298.15 K (kcal/mol): -1610.309830746
Atomization enthalpy at 298.15 K (kcal/mol): -1618.606754744
Atomization free energy at 298.15 K (kcal/mol): -1497.680122863