Molecule SMILES: CC1(C)CC11CCOC1
Rotational constants A, B, C (GHz): 2.91346, 1.22469, 1.05477
Dipole moment mu (Debye): 1.5374
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1265.6969
Zero-point vibrational energy (Hartree): 0.205744
Internal energy at 0 K (Hartree): -388.289622
Internal energy at 298.15 K (Hartree): -388.28024
Enthalpy at 298.15 K (Hartree): -388.279296
Free energy at 298.15 K (Hartree): -388.323921
Heat capacity at 298.15 K (cal/mol K): 36.027
Atomization energy at 0 K (kcal/mol): -2163.0517609051
Atomization energy at 298.15 K (kcal/mol): -2177.6062046511
Atomization enthalpy at 298.15 K (kcal/mol): -2190.647096689
Atomization free energy at 298.15 K (kcal/mol): -2008.5778703751