Molecule SMILES: OCC1CNC(C=O)=N1
Rotational constants A, B, C (GHz): 3.54576, 1.00424, 0.83793
Dipole moment mu (Debye): 2.3864
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.1595
Electronic spatial extent r2 (Bohr^2): 1336.9133
Zero-point vibrational energy (Hartree): 0.136735
Internal energy at 0 K (Hartree): -455.160264
Internal energy at 298.15 K (Hartree): -455.151644
Enthalpy at 298.15 K (Hartree): -455.1507
Free energy at 298.15 K (Hartree): -455.194134
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1648.67949606
Atomization energy at 298.15 K (kcal/mol): -1658.3789026731
Atomization enthalpy at 298.15 K (kcal/mol): -1667.861818681
Atomization free energy at 298.15 K (kcal/mol): -1533.177051975