Molecule SMILES: C1CC1C1CC2CC1O2
Rotational constants A, B, C (GHz): 3.9923, 1.11599, 1.04568
Dipole moment mu (Debye): 1.5514
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1236.2024
Zero-point vibrational energy (Hartree): 0.184763
Internal energy at 0 K (Hartree): -387.056044
Internal energy at 298.15 K (Hartree): -387.048439
Enthalpy at 298.15 K (Hartree): -387.047495
Free energy at 298.15 K (Hartree): -387.088399
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -2016.8220836171
Atomization energy at 298.15 K (kcal/mol): -2030.7145053681
Atomization enthalpy at 298.15 K (kcal/mol): -2042.569405396
Atomization free energy at 298.15 K (kcal/mol): -1874.4992773631