Molecule SMILES: CC1CC11C(C)OC1C
Rotational constants A, B, C (GHz): 2.04472, 1.47837, 1.15122
Dipole moment mu (Debye): 1.688
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1237.0242
Zero-point vibrational energy (Hartree): 0.203765
Internal energy at 0 K (Hartree): -388.273116
Internal energy at 298.15 K (Hartree): -388.263172
Enthalpy at 298.15 K (Hartree): -388.262227
Free energy at 298.15 K (Hartree): -388.307639
Heat capacity at 298.15 K (cal/mol K): 37.666
Atomization energy at 0 K (kcal/mol): -2152.6940973511
Atomization energy at 298.15 K (kcal/mol): -2166.8958810391
Atomization enthalpy at 298.15 K (kcal/mol): -2179.936145568
Atomization free energy at 298.15 K (kcal/mol): -1998.3607688371