Molecule SMILES: C1C2CN1CCN=CO2
Rotational constants A, B, C (GHz): 2.32467, 2.10153, 1.39751
Dipole moment mu (Debye): 1.3152
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 965.0622
Zero-point vibrational energy (Hartree): 0.162053
Internal energy at 0 K (Hartree): -419.165057
Internal energy at 298.15 K (Hartree): -419.157733
Enthalpy at 298.15 K (Hartree): -419.156789
Free energy at 298.15 K (Hartree): -419.19678
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1788.020379546
Atomization energy at 298.15 K (kcal/mol): -1800.3107708201
Atomization enthalpy at 298.15 K (kcal/mol): -1810.979678838
Atomization free energy at 298.15 K (kcal/mol): -1658.055735538