Molecule SMILES: OCC1C2CCCOC12
Rotational constants A, B, C (GHz): 2.55726, 1.30393, 1.18974
Dipole moment mu (Debye): 0.9605
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1168.0106
Zero-point vibrational energy (Hartree): 0.184241
Internal energy at 0 K (Hartree): -424.201912
Internal energy at 298.15 K (Hartree): -424.193227
Enthalpy at 298.15 K (Hartree): -424.192283
Free energy at 298.15 K (Hartree): -424.235723
Heat capacity at 298.15 K (cal/mol K): 33.016
Atomization energy at 0 K (kcal/mol): -1971.6797136661
Atomization energy at 298.15 K (kcal/mol): -1984.893798188
Atomization enthalpy at 298.15 K (kcal/mol): -1996.748698216
Atomization free energy at 298.15 K (kcal/mol): -1830.0145368441