Molecule SMILES: CCCOC1CCCC1
Rotational constants A, B, C (GHz): 3.95797, 0.71014, 0.6812
Dipole moment mu (Debye): 0.836
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1832.8043
Zero-point vibrational energy (Hartree): 0.229462
Internal energy at 0 K (Hartree): -389.509373
Internal energy at 298.15 K (Hartree): -389.499111
Enthalpy at 298.15 K (Hartree): -389.498167
Free energy at 298.15 K (Hartree): -389.546414
Heat capacity at 298.15 K (cal/mol K): 37.261
Atomization energy at 0 K (kcal/mol): -2300.60487125
Atomization energy at 298.15 K (kcal/mol): -2316.3842125641
Atomization enthalpy at 298.15 K (kcal/mol): -2330.611096612
Atomization free energy at 298.15 K (kcal/mol): -2134.480648626