Molecule SMILES: COC1COC1C1CN1
Rotational constants A, B, C (GHz): 2.8235, 1.24627, 1.00905
Dipole moment mu (Debye): 2.9557
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1249.6044
Zero-point vibrational energy (Hartree): 0.170591
Internal energy at 0 K (Hartree): -440.218072
Internal energy at 298.15 K (Hartree): -440.208904
Enthalpy at 298.15 K (Hartree): -440.20796
Free energy at 298.15 K (Hartree): -440.253074
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -1833.2160877621
Atomization energy at 298.15 K (kcal/mol): -1845.237905184
Atomization enthalpy at 298.15 K (kcal/mol): -1856.499809207
Atomization free energy at 298.15 K (kcal/mol): -1698.675648126