Molecule SMILES: CC1CC2CCC1(C)O2
Rotational constants A, B, C (GHz): 2.08466, 1.85586, 1.47108
Dipole moment mu (Debye): 1.3285
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1067.4265
Zero-point vibrational energy (Hartree): 0.207823
Internal energy at 0 K (Hartree): -388.323522
Internal energy at 298.15 K (Hartree): -388.315104
Enthalpy at 298.15 K (Hartree): -388.314159
Free energy at 298.15 K (Hartree): -388.355942
Heat capacity at 298.15 K (cal/mol K): 34.246
Atomization energy at 0 K (kcal/mol): -2184.3243160051
Atomization energy at 298.15 K (kcal/mol): -2199.4836784271
Atomization enthalpy at 298.15 K (kcal/mol): -2212.523942956
Atomization free energy at 298.15 K (kcal/mol): -2028.6713360641