Molecule SMILES: OC1CCOCC11CN1
Rotational constants A, B, C (GHz): 2.30342, 1.64646, 1.25
Dipole moment mu (Debye): 1.3131
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1078.4643
Zero-point vibrational energy (Hartree): 0.172392
Internal energy at 0 K (Hartree): -440.256795
Internal energy at 298.15 K (Hartree): -440.248427
Enthalpy at 298.15 K (Hartree): -440.247483
Free energy at 298.15 K (Hartree): -440.289438
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -1857.5151187691
Atomization energy at 298.15 K (kcal/mol): -1870.038943391
Atomization enthalpy at 298.15 K (kcal/mol): -1881.300847414
Atomization free energy at 298.15 K (kcal/mol): -1721.4943854021