Molecule SMILES: CC1CC(C)C11COC1
Rotational constants A, B, C (GHz): 1.87573, 1.68355, 1.10233
Dipole moment mu (Debye): 1.9912
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1228.8563
Zero-point vibrational energy (Hartree): 0.205084
Internal energy at 0 K (Hartree): -388.265578
Internal energy at 298.15 K (Hartree): -388.256088
Enthalpy at 298.15 K (Hartree): -388.255144
Free energy at 298.15 K (Hartree): -388.300079
Heat capacity at 298.15 K (cal/mol K): 35.833
Atomization energy at 0 K (kcal/mol): -2147.9639345091
Atomization energy at 298.15 K (kcal/mol): -2162.4506072831
Atomization enthalpy at 298.15 K (kcal/mol): -2175.491499321
Atomization free energy at 298.15 K (kcal/mol): -1993.6168007971