Molecule SMILES: CC1(C)CC11CC(O)C1
Rotational constants A, B, C (GHz): 3.17825, 1.00132, 0.93195
Dipole moment mu (Debye): 1.2854
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1397.4723
Zero-point vibrational energy (Hartree): 0.20378
Internal energy at 0 K (Hartree): -388.272746
Internal energy at 298.15 K (Hartree): -388.262784
Enthalpy at 298.15 K (Hartree): -388.26184
Free energy at 298.15 K (Hartree): -388.307129
Heat capacity at 298.15 K (cal/mol K): 38.359
Atomization energy at 0 K (kcal/mol): -2152.461919021
Atomization energy at 298.15 K (kcal/mol): -2166.6524075471
Atomization enthalpy at 298.15 K (kcal/mol): -2179.693299585
Atomization free energy at 298.15 K (kcal/mol): -1998.040739247