Molecule SMILES: CC1C2CC3(O)CC1C23
Rotational constants A, B, C (GHz): 3.1997, 1.43673, 1.33907
Dipole moment mu (Debye): 1.2049
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1062.8004
Zero-point vibrational energy (Hartree): 0.183181
Internal energy at 0 K (Hartree): -387.0552
Internal energy at 298.15 K (Hartree): -387.047155
Enthalpy at 298.15 K (Hartree): -387.04621
Free energy at 298.15 K (Hartree): -387.08713
Heat capacity at 298.15 K (cal/mol K): 32.86
Atomization energy at 0 K (kcal/mol): -2016.2924660211
Atomization energy at 298.15 K (kcal/mol): -2029.908783812
Atomization enthalpy at 298.15 K (kcal/mol): -2041.763056331
Atomization free energy at 298.15 K (kcal/mol): -1873.7029684421