Molecule SMILES: C#CC1OC2C3CC2C13
Rotational constants A, B, C (GHz): 4.22469, 1.32708, 1.21439
Dipole moment mu (Debye): 1.6678
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1044.7965
Zero-point vibrational energy (Hartree): 0.136833
Internal energy at 0 K (Hartree): -384.605729
Internal energy at 298.15 K (Hartree): -384.598805
Enthalpy at 298.15 K (Hartree): -384.59786
Free energy at 298.15 K (Hartree): -384.637034
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1734.93060811
Atomization energy at 298.15 K (kcal/mol): -1745.6961525141
Atomization enthalpy at 298.15 K (kcal/mol): -1755.178441013
Atomization free energy at 298.15 K (kcal/mol): -1618.69084095