Molecule SMILES: CC#CCCC1(CC1)O
Rotational constants A, B, C (GHz): 4.76012, 0.58384, 0.56147
Dipole moment mu (Debye): 1.2968
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 2041.4621
Zero-point vibrational energy (Hartree): 0.179607
Internal energy at 0 K (Hartree): -387.054659
Internal energy at 298.15 K (Hartree): -387.043873
Enthalpy at 298.15 K (Hartree): -387.042929
Free energy at 298.15 K (Hartree): -387.092262
Heat capacity at 298.15 K (cal/mol K): 38.23
Atomization energy at 0 K (kcal/mol): -2015.9529836521
Atomization energy at 298.15 K (kcal/mol): -2027.8492992741
Atomization enthalpy at 298.15 K (kcal/mol): -2039.704199302
Atomization free energy at 298.15 K (kcal/mol): -1876.9233446301