Molecule SMILES: CC#CCCC1CC1O
Rotational constants A, B, C (GHz): 4.37306, 0.55871, 0.52074
Dipole moment mu (Debye): 1.3487
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 2148.446
Zero-point vibrational energy (Hartree): 0.179974
Internal energy at 0 K (Hartree): -387.050729
Internal energy at 298.15 K (Hartree): -387.039868
Enthalpy at 298.15 K (Hartree): -387.038923
Free energy at 298.15 K (Hartree): -387.0896
Heat capacity at 298.15 K (cal/mol K): 37.774
Atomization energy at 0 K (kcal/mol): -2013.4868732821
Atomization energy at 298.15 K (kcal/mol): -2025.3361257291
Atomization enthalpy at 298.15 K (kcal/mol): -2037.190398248
Atomization free energy at 298.15 K (kcal/mol): -1875.2529156721