Molecule SMILES: OC1CC2(CN2)C2OC12
Rotational constants A, B, C (GHz): 3.21911, 1.36514, 1.13007
Dipole moment mu (Debye): 3.8871
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1096.5579
Zero-point vibrational energy (Hartree): 0.148531
Internal energy at 0 K (Hartree): -439.038793
Internal energy at 298.15 K (Hartree): -439.03103
Enthalpy at 298.15 K (Hartree): -439.030086
Free energy at 298.15 K (Hartree): -439.070896
Heat capacity at 298.15 K (cal/mol K): 30.584
Atomization energy at 0 K (kcal/mol): -1721.059521665
Atomization energy at 298.15 K (kcal/mol): -1732.185883744
Atomization enthalpy at 298.15 K (kcal/mol): -1742.261795757
Atomization free energy at 298.15 K (kcal/mol): -1598.07089521