Molecule SMILES: OC1CN(C1)C1COC1
Rotational constants A, B, C (GHz): 4.38175, 0.86994, 0.82117
Dipole moment mu (Debye): 1.5883
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1432.5525
Zero-point vibrational energy (Hartree): 0.170926
Internal energy at 0 K (Hartree): -440.221695
Internal energy at 298.15 K (Hartree): -440.212908
Enthalpy at 298.15 K (Hartree): -440.211964
Free energy at 298.15 K (Hartree): -440.256436
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1835.4895528691
Atomization energy at 298.15 K (kcal/mol): -1847.7504512201
Atomization enthalpy at 298.15 K (kcal/mol): -1859.012355243
Atomization free energy at 298.15 K (kcal/mol): -1700.7853333841