Molecule SMILES: CCOC1(C)CCC1C
Rotational constants A, B, C (GHz): 2.41864, 1.12168, 0.97024
Dipole moment mu (Debye): 0.9259
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1422.5768
Zero-point vibrational energy (Hartree): 0.226749
Internal energy at 0 K (Hartree): -389.488425
Internal energy at 298.15 K (Hartree): -389.477704
Enthalpy at 298.15 K (Hartree): -389.47676
Free energy at 298.15 K (Hartree): -389.524049
Heat capacity at 298.15 K (cal/mol K): 40.15
Atomization energy at 0 K (kcal/mol): -2287.4598127181
Atomization energy at 298.15 K (kcal/mol): -2302.951127401
Atomization enthalpy at 298.15 K (kcal/mol): -2317.178011449
Atomization free energy at 298.15 K (kcal/mol): -2120.446409841