Molecule SMILES: CC1=CC2CCCC1O2
Rotational constants A, B, C (GHz): 2.58189, 1.63989, 1.45817
Dipole moment mu (Debye): 1.7066
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1039.0077
Zero-point vibrational energy (Hartree): 0.185368
Internal energy at 0 K (Hartree): -387.115211
Internal energy at 298.15 K (Hartree): -387.107533
Enthalpy at 298.15 K (Hartree): -387.106588
Free energy at 298.15 K (Hartree): -387.146905
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -2053.9499086201
Atomization energy at 298.15 K (kcal/mol): -2067.7965222141
Atomization enthalpy at 298.15 K (kcal/mol): -2079.650794733
Atomization free energy at 298.15 K (kcal/mol): -1911.2123189171