Molecule SMILES: CCCOC1CC1(C)C
Rotational constants A, B, C (GHz): 4.2986, 0.65918, 0.62884
Dipole moment mu (Debye): 0.8395
Isotropic polarizability alpha (Bohr^3): 91.5
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1954.0292
Zero-point vibrational energy (Hartree): 0.225936
Internal energy at 0 K (Hartree): -389.483928
Internal energy at 298.15 K (Hartree): -389.472628
Enthalpy at 298.15 K (Hartree): -389.471683
Free energy at 298.15 K (Hartree): -389.520883
Heat capacity at 298.15 K (cal/mol K): 41.004
Atomization energy at 0 K (kcal/mol): -2284.637904745
Atomization energy at 298.15 K (kcal/mol): -2299.765891717
Atomization enthalpy at 298.15 K (kcal/mol): -2313.992148256
Atomization free energy at 298.15 K (kcal/mol): -2118.459716347