Molecule SMILES: [O-]C(=O)C1CNC=[NH+]1
Rotational constants A, B, C (GHz): 4.02779, 1.79482, 1.39849
Dipole moment mu (Debye): 5.4163
Isotropic polarizability alpha (Bohr^3): 58.15
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 851.0079
Zero-point vibrational energy (Hartree): 0.10957
Internal energy at 0 K (Hartree): -415.906784
Internal energy at 298.15 K (Hartree): -415.89992
Enthalpy at 298.15 K (Hartree): -415.898976
Free energy at 298.15 K (Hartree): -415.938378
Heat capacity at 298.15 K (cal/mol K): 24.986
Atomization energy at 0 K (kcal/mol): -1393.8091856021
Atomization energy at 298.15 K (kcal/mol): -1401.944212278
Atomization enthalpy at 298.15 K (kcal/mol): -1409.64876778
Atomization free energy at 298.15 K (kcal/mol): -1299.37661121