Molecule SMILES: C1OC11CN2CCN=C12
Rotational constants A, B, C (GHz): 4.02365, 1.32165, 1.09982
Dipole moment mu (Debye): 3.1846
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1100.1776
Zero-point vibrational energy (Hartree): 0.137648
Internal energy at 0 K (Hartree): -417.958239
Internal energy at 298.15 K (Hartree): -417.951005
Enthalpy at 298.15 K (Hartree): -417.950061
Free energy at 298.15 K (Hartree): -417.989972
Heat capacity at 298.15 K (cal/mol K): 27.889
Atomization energy at 0 K (kcal/mol): -1658.582843098
Atomization energy at 298.15 K (kcal/mol): -1669.1526046941
Atomization enthalpy at 298.15 K (kcal/mol): -1678.635520702
Atomization free energy at 298.15 K (kcal/mol): -1541.995435952