Molecule SMILES: CC1CC11CC(C)(C)O1
Rotational constants A, B, C (GHz): 3.23308, 1.08303, 0.97739
Dipole moment mu (Debye): 1.479
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1363.802
Zero-point vibrational energy (Hartree): 0.202994
Internal energy at 0 K (Hartree): -388.278767
Internal energy at 298.15 K (Hartree): -388.268788
Enthalpy at 298.15 K (Hartree): -388.267844
Free energy at 298.15 K (Hartree): -388.313424
Heat capacity at 298.15 K (cal/mol K): 38.306
Atomization energy at 0 K (kcal/mol): -2156.2401507101
Atomization energy at 298.15 K (kcal/mol): -2170.4199715831
Atomization enthalpy at 298.15 K (kcal/mol): -2183.460863621
Atomization free energy at 298.15 K (kcal/mol): -2001.9909084021