Molecule SMILES: OC1C2OC2CC11CN1
Rotational constants A, B, C (GHz): 2.59233, 1.75486, 1.28964
Dipole moment mu (Debye): 1.1278
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1000.6209
Zero-point vibrational energy (Hartree): 0.149122
Internal energy at 0 K (Hartree): -439.043983
Internal energy at 298.15 K (Hartree): -439.036424
Enthalpy at 298.15 K (Hartree): -439.03548
Free energy at 298.15 K (Hartree): -439.076036
Heat capacity at 298.15 K (cal/mol K): 30.062
Atomization energy at 0 K (kcal/mol): -1724.3162933751
Atomization energy at 298.15 K (kcal/mol): -1735.57066729
Atomization enthalpy at 298.15 K (kcal/mol): -1745.646579303
Atomization free energy at 298.15 K (kcal/mol): -1601.29629147