Molecule SMILES: C#CC1CC1C1CCO1
Rotational constants A, B, C (GHz): 2.98451, 1.22356, 1.00883
Dipole moment mu (Debye): 2.353
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1228.8086
Zero-point vibrational energy (Hartree): 0.158278
Internal energy at 0 K (Hartree): -385.819908
Internal energy at 298.15 K (Hartree): -385.811049
Enthalpy at 298.15 K (Hartree): -385.810104
Free energy at 298.15 K (Hartree): -385.854364
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -1868.9872383071
Atomization energy at 298.15 K (kcal/mol): -1880.3156582841
Atomization enthalpy at 298.15 K (kcal/mol): -1890.983938793
Atomization free energy at 298.15 K (kcal/mol): -1741.353790234