Molecule SMILES: CC1CCOC11CC1O
Rotational constants A, B, C (GHz): 2.35444, 1.39494, 1.27472
Dipole moment mu (Debye): 0.8847
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1144.5418
Zero-point vibrational energy (Hartree): 0.181904
Internal energy at 0 K (Hartree): -424.214434
Internal energy at 298.15 K (Hartree): -424.205189
Enthalpy at 298.15 K (Hartree): -424.204245
Free energy at 298.15 K (Hartree): -424.248624
Heat capacity at 298.15 K (cal/mol K): 34.919
Atomization energy at 0 K (kcal/mol): -1979.5373813641
Atomization energy at 298.15 K (kcal/mol): -1992.4000608461
Atomization enthalpy at 298.15 K (kcal/mol): -2004.2549608741
Atomization free energy at 298.15 K (kcal/mol): -1838.110030453