Molecule SMILES: CC1C(C)(C)C11CCO1
Rotational constants A, B, C (GHz): 2.10388, 1.44236, 1.19885
Dipole moment mu (Debye): 1.5664
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1225.0485
Zero-point vibrational energy (Hartree): 0.203537
Internal energy at 0 K (Hartree): -388.268247
Internal energy at 298.15 K (Hartree): -388.258003
Enthalpy at 298.15 K (Hartree): -388.257059
Free energy at 298.15 K (Hartree): -388.302955
Heat capacity at 298.15 K (cal/mol K): 38.066
Atomization energy at 0 K (kcal/mol): -2149.63875603
Atomization energy at 298.15 K (kcal/mol): -2163.6522870181
Atomization enthalpy at 298.15 K (kcal/mol): -2176.693179056
Atomization free energy at 298.15 K (kcal/mol): -1995.4215166811