Molecule SMILES: OC12CN(C1)C21COC1
Rotational constants A, B, C (GHz): 2.84083, 1.48828, 1.37173
Dipole moment mu (Debye): 3.3336
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1013.7615
Zero-point vibrational energy (Hartree): 0.147617
Internal energy at 0 K (Hartree): -438.978801
Internal energy at 298.15 K (Hartree): -438.971031
Enthalpy at 298.15 K (Hartree): -438.970087
Free energy at 298.15 K (Hartree): -439.010966
Heat capacity at 298.15 K (cal/mol K): 30.258
Atomization energy at 0 K (kcal/mol): -1683.414001737
Atomization energy at 298.15 K (kcal/mol): -1694.5359712531
Atomization enthalpy at 298.15 K (kcal/mol): -1704.611883266
Atomization free energy at 298.15 K (kcal/mol): -1560.46428084