Molecule SMILES: CCOC1(CCCC1)C
Rotational constants A, B, C (GHz): 2.40639, 1.14102, 0.99081
Dipole moment mu (Debye): 0.9194
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1402.6318
Zero-point vibrational energy (Hartree): 0.228563
Internal energy at 0 K (Hartree): -389.511358
Internal energy at 298.15 K (Hartree): -389.501105
Enthalpy at 298.15 K (Hartree): -389.500161
Free energy at 298.15 K (Hartree): -389.547521
Heat capacity at 298.15 K (cal/mol K): 38.543
Atomization energy at 0 K (kcal/mol): -2301.850476615
Atomization energy at 298.15 K (kcal/mol): -2317.63546551
Atomization enthalpy at 298.15 K (kcal/mol): -2331.862349558
Atomization free energy at 298.15 K (kcal/mol): -2135.175301089