Molecule SMILES: CC1(C)C2CC1(O)CC2
Rotational constants A, B, C (GHz): 2.03931, 1.80371, 1.54177
Dipole moment mu (Debye): 1.2111
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1058.2477
Zero-point vibrational energy (Hartree): 0.206187
Internal energy at 0 K (Hartree): -388.287301
Internal energy at 298.15 K (Hartree): -388.278278
Enthalpy at 298.15 K (Hartree): -388.277334
Free energy at 298.15 K (Hartree): -388.32003
Heat capacity at 298.15 K (cal/mol K): 36.559
Atomization energy at 0 K (kcal/mol): -2161.5953125161
Atomization energy at 298.15 K (kcal/mol): -2176.3750319931
Atomization enthalpy at 298.15 K (kcal/mol): -2189.415924031
Atomization free energy at 298.15 K (kcal/mol): -2006.136232856