Molecule SMILES: CC1C(C)C11CC(C)O1
Rotational constants A, B, C (GHz): 2.87826, 1.08352, 0.97571
Dipole moment mu (Debye): 1.5101
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1381.9924
Zero-point vibrational energy (Hartree): 0.20359
Internal energy at 0 K (Hartree): -388.272952
Internal energy at 298.15 K (Hartree): -388.262799
Enthalpy at 298.15 K (Hartree): -388.261855
Free energy at 298.15 K (Hartree): -388.308019
Heat capacity at 298.15 K (cal/mol K): 37.839
Atomization energy at 0 K (kcal/mol): -2152.591185875
Atomization energy at 298.15 K (kcal/mol): -2166.6618201821
Atomization enthalpy at 298.15 K (kcal/mol): -2179.70271222
Atomization free energy at 298.15 K (kcal/mol): -1998.5992222571