Molecule SMILES: CCC(COC)C1CC1
Rotational constants A, B, C (GHz): 2.11523, 0.98575, 0.71649
Dipole moment mu (Debye): 1.0307
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1687.6414
Zero-point vibrational energy (Hartree): 0.227282
Internal energy at 0 K (Hartree): -389.472241
Internal energy at 298.15 K (Hartree): -389.461246
Enthalpy at 298.15 K (Hartree): -389.460302
Free energy at 298.15 K (Hartree): -389.508864
Heat capacity at 298.15 K (cal/mol K): 39.737
Atomization energy at 0 K (kcal/mol): -2277.304207062
Atomization energy at 298.15 K (kcal/mol): -2292.6235842791
Atomization enthalpy at 298.15 K (kcal/mol): -2306.850468327
Atomization free energy at 298.15 K (kcal/mol): -2110.9176856761