Molecule SMILES: CC12CC1C1(O)CC21
Rotational constants A, B, C (GHz): 3.73026, 1.70752, 1.6749
Dipole moment mu (Debye): 1.0064
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 884.9915
Zero-point vibrational energy (Hartree): 0.152633
Internal energy at 0 K (Hartree): -347.731288
Internal energy at 298.15 K (Hartree): -347.723728
Enthalpy at 298.15 K (Hartree): -347.722783
Free energy at 298.15 K (Hartree): -347.762368
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1717.2254416751
Atomization energy at 298.15 K (kcal/mol): -1728.4798155901
Atomization enthalpy at 298.15 K (kcal/mol): -1738.555727603
Atomization free energy at 298.15 K (kcal/mol): -1596.600641623