Molecule SMILES: CC1CCOC(C)CC1
Rotational constants A, B, C (GHz): 2.79575, 1.13699, 0.8796
Dipole moment mu (Debye): 1.1334
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1435.5473
Zero-point vibrational energy (Hartree): 0.229925
Internal energy at 0 K (Hartree): -389.509
Internal energy at 298.15 K (Hartree): -389.499306
Enthalpy at 298.15 K (Hartree): -389.498362
Free energy at 298.15 K (Hartree): -389.543168
Heat capacity at 298.15 K (cal/mol K): 37.664
Atomization energy at 0 K (kcal/mol): -2300.3708103931
Atomization energy at 298.15 K (kcal/mol): -2316.5065768191
Atomization enthalpy at 298.15 K (kcal/mol): -2330.733460867
Atomization free energy at 298.15 K (kcal/mol): -2132.443754412