Molecule SMILES: C#CC1C2CCC1O2
Rotational constants A, B, C (GHz): 4.06744, 1.81452, 1.68399
Dipole moment mu (Debye): 1.2861
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 821.1841
Zero-point vibrational energy (Hartree): 0.131594
Internal energy at 0 K (Hartree): -346.549491
Internal energy at 298.15 K (Hartree): -346.542894
Enthalpy at 298.15 K (Hartree): -346.54195
Free energy at 298.15 K (Hartree): -346.580025
Heat capacity at 298.15 K (cal/mol K): 26.367
Atomization energy at 0 K (kcal/mol): -1603.488807916
Atomization energy at 298.15 K (kcal/mol): -1613.5703675101
Atomization enthalpy at 298.15 K (kcal/mol): -1622.460915022
Atomization free energy at 298.15 K (kcal/mol): -1495.892349722