Molecule SMILES: CC12CC1(C)C1(CO1)C2
Rotational constants A, B, C (GHz): 2.68382, 1.43072, 1.21414
Dipole moment mu (Debye): 1.6332
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1144.1704
Zero-point vibrational energy (Hartree): 0.180707
Internal energy at 0 K (Hartree): -387.0527
Internal energy at 298.15 K (Hartree): -387.043603
Enthalpy at 298.15 K (Hartree): -387.042658
Free energy at 298.15 K (Hartree): -387.085935
Heat capacity at 298.15 K (cal/mol K): 35.178
Atomization energy at 0 K (kcal/mol): -2014.7236935211
Atomization energy at 298.15 K (kcal/mol): -2027.6798718441
Atomization enthalpy at 298.15 K (kcal/mol): -2039.534144363
Atomization free energy at 298.15 K (kcal/mol): -1872.9530951871