Molecule SMILES: c1c(non1)OCCO
Rotational constants A, B, C (GHz): 5.69988, 0.79274, 0.7283
Dipole moment mu (Debye): 2.6262
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1477.222
Zero-point vibrational energy (Hartree): 0.112092
Internal energy at 0 K (Hartree): -491.023219
Internal energy at 298.15 K (Hartree): -491.015041
Enthalpy at 298.15 K (Hartree): -491.014097
Free energy at 298.15 K (Hartree): -491.057312
Heat capacity at 298.15 K (cal/mol K): 28.833
Atomization energy at 0 K (kcal/mol): -1426.349292306
Atomization energy at 298.15 K (kcal/mol): -1434.5483249
Atomization enthalpy at 298.15 K (kcal/mol): -1442.845248898
Atomization free energy at 298.15 K (kcal/mol): -1324.1017208281