Molecule SMILES: CCCOC(C)C1CC1
Rotational constants A, B, C (GHz): 2.81354, 0.80027, 0.68066
Dipole moment mu (Debye): 1.0239
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1801.1809
Zero-point vibrational energy (Hartree): 0.22698
Internal energy at 0 K (Hartree): -389.480825
Internal energy at 298.15 K (Hartree): -389.469769
Enthalpy at 298.15 K (Hartree): -389.468824
Free energy at 298.15 K (Hartree): -389.518205
Heat capacity at 298.15 K (cal/mol K): 39.899
Atomization energy at 0 K (kcal/mol): -2282.690744318
Atomization energy at 298.15 K (kcal/mol): -2297.971843486
Atomization enthalpy at 298.15 K (kcal/mol): -2312.198100025
Atomization free energy at 298.15 K (kcal/mol): -2116.779247245