Molecule SMILES: C#CC1COCC=CC1
Rotational constants A, B, C (GHz): 2.29242, 1.49358, 1.25789
Dipole moment mu (Debye): 1.6109
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1108.588
Zero-point vibrational energy (Hartree): 0.159391
Internal energy at 0 K (Hartree): -385.850135
Internal energy at 298.15 K (Hartree): -385.841528
Enthalpy at 298.15 K (Hartree): -385.840583
Free energy at 298.15 K (Hartree): -385.883956
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1887.9549528501
Atomization energy at 298.15 K (kcal/mol): -1899.441505095
Atomization enthalpy at 298.15 K (kcal/mol): -1910.109785604
Atomization free energy at 298.15 K (kcal/mol): -1759.9230365621