Molecule SMILES: CCOCC1CCC1C
Rotational constants A, B, C (GHz): 3.46203, 0.74387, 0.66185
Dipole moment mu (Debye): 0.8609
Isotropic polarizability alpha (Bohr^3): 90.57
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1834.9064
Zero-point vibrational energy (Hartree): 0.227855
Internal energy at 0 K (Hartree): -389.480408
Internal energy at 298.15 K (Hartree): -389.469768
Enthalpy at 298.15 K (Hartree): -389.468824
Free energy at 298.15 K (Hartree): -389.516788
Heat capacity at 298.15 K (cal/mol K): 38.752
Atomization energy at 0 K (kcal/mol): -2282.4290730651
Atomization energy at 298.15 K (kcal/mol): -2297.971215977
Atomization enthalpy at 298.15 K (kcal/mol): -2312.198100025
Atomization free energy at 298.15 K (kcal/mol): -2115.890066992