Molecule SMILES: C1C2CCC=CCC1O2
Rotational constants A, B, C (GHz): 2.38858, 1.96317, 1.37221
Dipole moment mu (Debye): 1.5887
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1012.196
Zero-point vibrational energy (Hartree): 0.185458
Internal energy at 0 K (Hartree): -387.058162
Internal energy at 298.15 K (Hartree): -387.050846
Enthalpy at 298.15 K (Hartree): -387.049902
Free energy at 298.15 K (Hartree): -387.089306
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -2018.151147679
Atomization energy at 298.15 K (kcal/mol): -2032.2249195311
Atomization enthalpy at 298.15 K (kcal/mol): -2044.079819559
Atomization free energy at 298.15 K (kcal/mol): -1875.0684280261