Molecule SMILES: COC1(COC=N)CC1
Rotational constants A, B, C (GHz): 2.59954, 1.10527, 0.90963
Dipole moment mu (Debye): 4.3151
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1356.3565
Zero-point vibrational energy (Hartree): 0.168833
Internal energy at 0 K (Hartree): -440.250096
Internal energy at 298.15 K (Hartree): -440.24021
Enthalpy at 298.15 K (Hartree): -440.239266
Free energy at 298.15 K (Hartree): -440.285714
Heat capacity at 298.15 K (cal/mol K): 35.383
Atomization energy at 0 K (kcal/mol): -1853.3114359781
Atomization energy at 298.15 K (kcal/mol): -1864.882701938
Atomization enthalpy at 298.15 K (kcal/mol): -1876.144605961
Atomization free energy at 298.15 K (kcal/mol): -1719.157541886