Molecule SMILES: C1C2CC11CCCC1O2
Rotational constants A, B, C (GHz): 3.06761, 1.71629, 1.40604
Dipole moment mu (Debye): 1.6761
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 997.8223
Zero-point vibrational energy (Hartree): 0.186469
Internal energy at 0 K (Hartree): -387.077445
Internal energy at 298.15 K (Hartree): -387.070435
Enthalpy at 298.15 K (Hartree): -387.069491
Free energy at 298.15 K (Hartree): -387.109269
Heat capacity at 298.15 K (cal/mol K): 29.356
Atomization energy at 0 K (kcal/mol): -2030.2514037261
Atomization energy at 298.15 K (kcal/mol): -2044.5171933321
Atomization enthalpy at 298.15 K (kcal/mol): -2056.37209336
Atomization free energy at 298.15 K (kcal/mol): -1887.5953901931