Molecule SMILES: OC1C2CCOCCC12
Rotational constants A, B, C (GHz): 2.61146, 1.41001, 1.14923
Dipole moment mu (Debye): 2.1178
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1147.0827
Zero-point vibrational energy (Hartree): 0.184677
Internal energy at 0 K (Hartree): -424.209653
Internal energy at 298.15 K (Hartree): -424.201451
Enthalpy at 298.15 K (Hartree): -424.200507
Free energy at 298.15 K (Hartree): -424.242073
Heat capacity at 298.15 K (cal/mol K): 32.755
Atomization energy at 0 K (kcal/mol): -1976.5372608351
Atomization energy at 298.15 K (kcal/mol): -1990.054432204
Atomization enthalpy at 298.15 K (kcal/mol): -2001.909332232
Atomization free energy at 298.15 K (kcal/mol): -1833.9992189941