Molecule SMILES: CC1OCCCOC1C
Rotational constants A, B, C (GHz): 2.20389, 1.56121, 1.08973
Dipole moment mu (Debye): 1.5558
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1221.8836
Zero-point vibrational energy (Hartree): 0.206303
Internal energy at 0 K (Hartree): -425.429117
Internal energy at 298.15 K (Hartree): -425.419912
Enthalpy at 298.15 K (Hartree): -425.418968
Free energy at 298.15 K (Hartree): -425.46261
Heat capacity at 298.15 K (cal/mol K): 35.911
Atomization energy at 0 K (kcal/mol): -2113.9102760971
Atomization energy at 298.15 K (kcal/mol): -2128.5751614271
Atomization enthalpy at 298.15 K (kcal/mol): -2141.616053465
Atomization free energy at 298.15 K (kcal/mol): -1958.674589641