Molecule SMILES: OC1CCCOC11CC1
Rotational constants A, B, C (GHz): 2.34464, 1.64823, 1.30345
Dipole moment mu (Debye): 1.7846
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1081.2944
Zero-point vibrational energy (Hartree): 0.183908
Internal energy at 0 K (Hartree): -424.222216
Internal energy at 298.15 K (Hartree): -424.213934
Enthalpy at 298.15 K (Hartree): -424.21299
Free energy at 298.15 K (Hartree): -424.254547
Heat capacity at 298.15 K (cal/mol K): 33.441
Atomization energy at 0 K (kcal/mol): -1984.4206564021
Atomization energy at 298.15 K (kcal/mol): -1997.887627051
Atomization enthalpy at 298.15 K (kcal/mol): -2009.742527079
Atomization free energy at 298.15 K (kcal/mol): -1841.8267662601