Molecule SMILES: CC1CC11CC2OC2C1
Rotational constants A, B, C (GHz): 2.94472, 1.3705, 1.22418
Dipole moment mu (Debye): 1.6146
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0966
HOMO-LUMO gap (Hartree): 0.3478
Electronic spatial extent r2 (Bohr^2): 1129.3669
Zero-point vibrational energy (Hartree): 0.18327
Internal energy at 0 K (Hartree): -387.077373
Internal energy at 298.15 K (Hartree): -387.0692
Enthalpy at 298.15 K (Hartree): -387.068256
Free energy at 298.15 K (Hartree): -387.109928
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -2030.2062230781
Atomization energy at 298.15 K (kcal/mol): -2043.7422197171
Atomization enthalpy at 298.15 K (kcal/mol): -2055.597119745
Atomization free energy at 298.15 K (kcal/mol): -1888.0089186241