Molecule SMILES: COC=NCC1OC1C
Rotational constants A, B, C (GHz): 3.66533, 0.68644, 0.61403
Dipole moment mu (Debye): 3.8775
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1834.4293
Zero-point vibrational energy (Hartree): 0.167944
Internal energy at 0 K (Hartree): -440.255417
Internal energy at 298.15 K (Hartree): -440.244964
Enthalpy at 298.15 K (Hartree): -440.24402
Free energy at 298.15 K (Hartree): -440.292919
Heat capacity at 298.15 K (cal/mol K): 35.678
Atomization energy at 0 K (kcal/mol): -1856.6504113671
Atomization energy at 298.15 K (kcal/mol): -1867.8658797241
Atomization enthalpy at 298.15 K (kcal/mol): -1879.127783747
Atomization free energy at 298.15 K (kcal/mol): -1723.678744231