Molecule SMILES: C#CC1OC11CC=CC1
Rotational constants A, B, C (GHz): 3.76304, 1.15613, 0.99939
Dipole moment mu (Debye): 1.7395
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1194.3424
Zero-point vibrational energy (Hartree): 0.134635
Internal energy at 0 K (Hartree): -384.647114
Internal energy at 298.15 K (Hartree): -384.638974
Enthalpy at 298.15 K (Hartree): -384.63803
Free energy at 298.15 K (Hartree): -384.680343
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1760.900068075
Atomization energy at 298.15 K (kcal/mol): -1770.902561535
Atomization enthalpy at 298.15 K (kcal/mol): -1780.385477543
Atomization free energy at 298.15 K (kcal/mol): -1645.867628231