Molecule SMILES: CC1CC11CC2(CC2)O1
Rotational constants A, B, C (GHz): 4.06792, 1.01266, 0.95176
Dipole moment mu (Debye): 1.4705
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1348.3459
Zero-point vibrational energy (Hartree): 0.180873
Internal energy at 0 K (Hartree): -387.045555
Internal energy at 298.15 K (Hartree): -387.036674
Enthalpy at 298.15 K (Hartree): -387.035729
Free energy at 298.15 K (Hartree): -387.079191
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -2010.240141716
Atomization energy at 298.15 K (kcal/mol): -2023.3318619831
Atomization enthalpy at 298.15 K (kcal/mol): -2035.186134502
Atomization free energy at 298.15 K (kcal/mol): -1868.7211744911