Molecule SMILES: [O-]C(=O)C1CNC=[NH+]C1
Rotational constants A, B, C (GHz): 3.45826, 1.20534, 0.92053
Dipole moment mu (Debye): 14.7986
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.1657
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1062
Electronic spatial extent r2 (Bohr^2): 1199.9468
Zero-point vibrational energy (Hartree): 0.138342
Internal energy at 0 K (Hartree): -455.155585
Internal energy at 298.15 K (Hartree): -455.147367
Enthalpy at 298.15 K (Hartree): -455.146422
Free energy at 298.15 K (Hartree): -455.189703
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1645.743381449
Atomization energy at 298.15 K (kcal/mol): -1655.6950466801
Atomization enthalpy at 298.15 K (kcal/mol): -1665.177335179
Atomization free energy at 298.15 K (kcal/mol): -1530.3965595961