Molecule SMILES: CC1CC2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.37627, 1.8961, 1.39944
Dipole moment mu (Debye): 1.1491
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1018.1867
Zero-point vibrational energy (Hartree): 0.183563
Internal energy at 0 K (Hartree): -387.075859
Internal energy at 298.15 K (Hartree): -387.067833
Enthalpy at 298.15 K (Hartree): -387.066889
Free energy at 298.15 K (Hartree): -387.107679
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -2029.256174452
Atomization energy at 298.15 K (kcal/mol): -2042.8844149141
Atomization enthalpy at 298.15 K (kcal/mol): -2054.739314942
Atomization free energy at 298.15 K (kcal/mol): -1886.5976508831