Molecule SMILES: COC(C)=NCC1CN1
Rotational constants A, B, C (GHz): 3.19938, 0.80878, 0.71654
Dipole moment mu (Debye): 2.1997
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1650.6979
Zero-point vibrational energy (Hartree): 0.181054
Internal energy at 0 K (Hartree): -420.380635
Internal energy at 298.15 K (Hartree): -420.370247
Enthalpy at 298.15 K (Hartree): -420.369303
Free energy at 298.15 K (Hartree): -420.417876
Heat capacity at 298.15 K (cal/mol K): 36.26
Atomization energy at 0 K (kcal/mol): -1922.954894834
Atomization energy at 298.15 K (kcal/mol): -1935.09970402
Atomization enthalpy at 298.15 K (kcal/mol): -1946.954604048
Atomization free energy at 298.15 K (kcal/mol): -1783.081883716