Molecule SMILES: CC1(C)CC2COC12
Rotational constants A, B, C (GHz): 3.54176, 1.82966, 1.61935
Dipole moment mu (Debye): 1.645
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 906.7707
Zero-point vibrational energy (Hartree): 0.176902
Internal energy at 0 K (Hartree): -348.978062
Internal energy at 298.15 K (Hartree): -348.970185
Enthalpy at 298.15 K (Hartree): -348.969241
Free energy at 298.15 K (Hartree): -349.009848
Heat capacity at 298.15 K (cal/mol K): 30.712
Atomization energy at 0 K (kcal/mol): -1871.7357277271
Atomization energy at 298.15 K (kcal/mol): -1884.5682867771
Atomization enthalpy at 298.15 K (kcal/mol): -1895.830818309
Atomization free energy at 298.15 K (kcal/mol): -1738.182987257