Molecule SMILES: C1CCC2(C1)CC(C2)O
Rotational constants A, B, C (GHz): 3.82425, 0.98466, 0.94701
Dipole moment mu (Debye): 1.5854
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1359.3518
Zero-point vibrational energy (Hartree): 0.207243
Internal energy at 0 K (Hartree): -388.297156
Internal energy at 298.15 K (Hartree): -388.288233
Enthalpy at 298.15 K (Hartree): -388.287289
Free energy at 298.15 K (Hartree): -388.331875
Heat capacity at 298.15 K (cal/mol K): 34.718
Atomization energy at 0 K (kcal/mol): -2167.779413711
Atomization energy at 298.15 K (kcal/mol): -2182.621884088
Atomization enthalpy at 298.15 K (kcal/mol): -2195.662776126
Atomization free energy at 298.15 K (kcal/mol): -2013.569076961