Molecule SMILES: CCOC=NCC1CN1
Rotational constants A, B, C (GHz): 3.50426, 0.70722, 0.64685
Dipole moment mu (Debye): 1.504
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1815.0683
Zero-point vibrational energy (Hartree): 0.181712
Internal energy at 0 K (Hartree): -420.370676
Internal energy at 298.15 K (Hartree): -420.360613
Enthalpy at 298.15 K (Hartree): -420.359669
Free energy at 298.15 K (Hartree): -420.407162
Heat capacity at 298.15 K (cal/mol K): 35.521
Atomization energy at 0 K (kcal/mol): -1916.705532703
Atomization energy at 298.15 K (kcal/mol): -1929.0542823141
Atomization enthalpy at 298.15 K (kcal/mol): -1940.909182342
Atomization free energy at 298.15 K (kcal/mol): -1776.35875229