Molecule SMILES: COC=NCC1COC1
Rotational constants A, B, C (GHz): 6.71852, 0.56792, 0.54674
Dipole moment mu (Debye): 4.5639
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 2021.6806
Zero-point vibrational energy (Hartree): 0.169385
Internal energy at 0 K (Hartree): -440.248703
Internal energy at 298.15 K (Hartree): -440.23865
Enthalpy at 298.15 K (Hartree): -440.237706
Free energy at 298.15 K (Hartree): -440.286206
Heat capacity at 298.15 K (cal/mol K): 33.698
Atomization energy at 0 K (kcal/mol): -1852.437315941
Atomization energy at 298.15 K (kcal/mol): -1863.9037878981
Atomization enthalpy at 298.15 K (kcal/mol): -1875.165691921
Atomization free energy at 298.15 K (kcal/mol): -1719.466276314