Molecule SMILES: CC12CC1(O)C1CC21
Rotational constants A, B, C (GHz): 2.72271, 2.39634, 1.8456
Dipole moment mu (Debye): 1.2294
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 822.4802
Zero-point vibrational energy (Hartree): 0.153514
Internal energy at 0 K (Hartree): -347.759464
Internal energy at 298.15 K (Hartree): -347.751935
Enthalpy at 298.15 K (Hartree): -347.750991
Free energy at 298.15 K (Hartree): -347.790581
Heat capacity at 298.15 K (cal/mol K): 29.865
Atomization energy at 0 K (kcal/mol): -1734.906135259
Atomization energy at 298.15 K (kcal/mol): -1746.1799619531
Atomization enthalpy at 298.15 K (kcal/mol): -1756.256501475
Atomization free energy at 298.15 K (kcal/mol): -1614.30455304