Molecule SMILES: CC1C2CC(C)C1(C)O2
Rotational constants A, B, C (GHz): 1.80479, 1.73741, 1.59259
Dipole moment mu (Debye): 1.6521
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1097.634
Zero-point vibrational energy (Hartree): 0.205746
Internal energy at 0 K (Hartree): -388.286739
Internal energy at 298.15 K (Hartree): -388.277632
Enthalpy at 298.15 K (Hartree): -388.276688
Free energy at 298.15 K (Hartree): -388.31964
Heat capacity at 298.15 K (cal/mol K): 36.178
Atomization energy at 0 K (kcal/mol): -2161.2426524581
Atomization energy at 298.15 K (kcal/mol): -2175.9696611791
Atomization enthalpy at 298.15 K (kcal/mol): -2189.010553217
Atomization free energy at 298.15 K (kcal/mol): -2005.8915043461