Molecule SMILES: OC12CN(C1)C1COC21
Rotational constants A, B, C (GHz): 2.8586, 1.87878, 1.46107
Dipole moment mu (Debye): 1.6677
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 924.3995
Zero-point vibrational energy (Hartree): 0.15002
Internal energy at 0 K (Hartree): -439.015291
Internal energy at 298.15 K (Hartree): -439.008531
Enthalpy at 298.15 K (Hartree): -439.007587
Free energy at 298.15 K (Hartree): -439.045997
Heat capacity at 298.15 K (cal/mol K): 28.378
Atomization energy at 0 K (kcal/mol): -1706.311805147
Atomization energy at 298.15 K (kcal/mol): -1718.0675587531
Atomization enthalpy at 298.15 K (kcal/mol): -1728.143470766
Atomization free energy at 298.15 K (kcal/mol): -1582.446548619