Molecule SMILES: OC12COC11CN(C1)C2
Rotational constants A, B, C (GHz): 2.69454, 1.99062, 1.63287
Dipole moment mu (Debye): 1.0083
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 885.9388
Zero-point vibrational energy (Hartree): 0.149667
Internal energy at 0 K (Hartree): -438.984577
Internal energy at 298.15 K (Hartree): -438.977838
Enthalpy at 298.15 K (Hartree): -438.976894
Free energy at 298.15 K (Hartree): -439.015107
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1687.0384937211
Atomization energy at 298.15 K (kcal/mol): -1698.807425016
Atomization enthalpy at 298.15 K (kcal/mol): -1708.883337029
Atomization free energy at 298.15 K (kcal/mol): -1563.062795609