Molecule SMILES: C#CC1CCC=CCO1
Rotational constants A, B, C (GHz): 3.22796, 1.20068, 0.91391
Dipole moment mu (Debye): 1.5118
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1272.0078
Zero-point vibrational energy (Hartree): 0.159056
Internal energy at 0 K (Hartree): -385.850891
Internal energy at 298.15 K (Hartree): -385.842266
Enthalpy at 298.15 K (Hartree): -385.841322
Free energy at 298.15 K (Hartree): -385.884527
Heat capacity at 298.15 K (cal/mol K): 32.881
Atomization energy at 0 K (kcal/mol): -1888.4293496541
Atomization energy at 298.15 K (kcal/mol): -1899.9046067371
Atomization enthalpy at 298.15 K (kcal/mol): -1910.573514755
Atomization free energy at 298.15 K (kcal/mol): -1760.2813442011