Molecule SMILES: CC1C2C3CC(O)C2C13
Rotational constants A, B, C (GHz): 4.20928, 1.18509, 1.10274
Dipole moment mu (Debye): 1.3004
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1185.3304
Zero-point vibrational energy (Hartree): 0.184119
Internal energy at 0 K (Hartree): -387.054923
Internal energy at 298.15 K (Hartree): -387.04704
Enthalpy at 298.15 K (Hartree): -387.046096
Free energy at 298.15 K (Hartree): -387.086952
Heat capacity at 298.15 K (cal/mol K): 31.957
Atomization energy at 0 K (kcal/mol): -2016.118646028
Atomization energy at 298.15 K (kcal/mol): -2029.8366202771
Atomization enthalpy at 298.15 K (kcal/mol): -2041.691520305
Atomization free energy at 298.15 K (kcal/mol): -1873.5912718401