Molecule SMILES: CC1CC2(C)C(O)CC12
Rotational constants A, B, C (GHz): 2.26802, 1.42536, 1.18331
Dipole moment mu (Debye): 1.2317
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1208.8423
Zero-point vibrational energy (Hartree): 0.204935
Internal energy at 0 K (Hartree): -388.273204
Internal energy at 298.15 K (Hartree): -388.263699
Enthalpy at 298.15 K (Hartree): -388.262755
Free energy at 298.15 K (Hartree): -388.306875
Heat capacity at 298.15 K (cal/mol K): 37.131
Atomization energy at 0 K (kcal/mol): -2152.7493181431
Atomization energy at 298.15 K (kcal/mol): -2167.2265782821
Atomization enthalpy at 298.15 K (kcal/mol): -2180.26747032
Atomization free energy at 298.15 K (kcal/mol): -1997.8813519611