Molecule SMILES: O=C1OCCCC11CN1
Rotational constants A, B, C (GHz): 2.55077, 1.73454, 1.16339
Dipole moment mu (Debye): 3.7766
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1058.4927
Zero-point vibrational energy (Hartree): 0.150117
Internal energy at 0 K (Hartree): -439.107669
Internal energy at 298.15 K (Hartree): -439.099997
Enthalpy at 298.15 K (Hartree): -439.099052
Free energy at 298.15 K (Hartree): -439.139997
Heat capacity at 298.15 K (cal/mol K): 29.598
Atomization energy at 0 K (kcal/mol): -1764.2798315491
Atomization energy at 298.15 K (kcal/mol): -1775.463296947
Atomization enthalpy at 298.15 K (kcal/mol): -1785.538581451
Atomization free energy at 298.15 K (kcal/mol): -1641.432394619