Molecule SMILES: OC1(CCOC1)C1CN1
Rotational constants A, B, C (GHz): 3.67907, 1.1374, 1.07877
Dipole moment mu (Debye): 1.6413
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1193.7146
Zero-point vibrational energy (Hartree): 0.172302
Internal energy at 0 K (Hartree): -440.256479
Internal energy at 298.15 K (Hartree): -440.24796
Enthalpy at 298.15 K (Hartree): -440.247016
Free energy at 298.15 K (Hartree): -440.289905
Heat capacity at 298.15 K (cal/mol K): 32.609
Atomization energy at 0 K (kcal/mol): -1857.3168259251
Atomization energy at 298.15 K (kcal/mol): -1869.745896688
Atomization enthalpy at 298.15 K (kcal/mol): -1881.007800711
Atomization free energy at 298.15 K (kcal/mol): -1721.787432105