Molecule SMILES: COC1(COC1)C1CN1
Rotational constants A, B, C (GHz): 2.28518, 1.45826, 1.11505
Dipole moment mu (Debye): 2.4762
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1172.494
Zero-point vibrational energy (Hartree): 0.170511
Internal energy at 0 K (Hartree): -440.213937
Internal energy at 298.15 K (Hartree): -440.204736
Enthalpy at 298.15 K (Hartree): -440.203792
Free energy at 298.15 K (Hartree): -440.248861
Heat capacity at 298.15 K (cal/mol K): 33.218
Atomization energy at 0 K (kcal/mol): -1830.6213380471
Atomization energy at 298.15 K (kcal/mol): -1842.6224476721
Atomization enthalpy at 298.15 K (kcal/mol): -1853.884351695
Atomization free energy at 298.15 K (kcal/mol): -1696.031952709