Molecule SMILES: CC1OC11CC2CC12C
Rotational constants A, B, C (GHz): 2.83439, 1.34607, 1.14215
Dipole moment mu (Debye): 1.5074
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1188.8097
Zero-point vibrational energy (Hartree): 0.180878
Internal energy at 0 K (Hartree): -387.054482
Internal energy at 298.15 K (Hartree): -387.045424
Enthalpy at 298.15 K (Hartree): -387.04448
Free energy at 298.15 K (Hartree): -387.087829
Heat capacity at 298.15 K (cal/mol K): 34.868
Atomization energy at 0 K (kcal/mol): -2015.8419145591
Atomization energy at 298.15 K (kcal/mol): -2028.8225657331
Atomization enthalpy at 298.15 K (kcal/mol): -2040.677465761
Atomization free energy at 298.15 K (kcal/mol): -1874.141597233