Molecule SMILES: [O-]C(=O)C1CNC1=[NH2+]
Rotational constants A, B, C (GHz): 2.97536, 1.41169, 1.24184
Dipole moment mu (Debye): 1.1953
Isotropic polarizability alpha (Bohr^3): 59.04
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1004.4209
Zero-point vibrational energy (Hartree): 0.105272
Internal energy at 0 K (Hartree): -415.883555
Internal energy at 298.15 K (Hartree): -415.874435
Enthalpy at 298.15 K (Hartree): -415.873491
Free energy at 298.15 K (Hartree): -415.919851
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1379.2327790411
Atomization energy at 298.15 K (kcal/mol): -1385.952145413
Atomization enthalpy at 298.15 K (kcal/mol): -1393.656700915
Atomization free energy at 298.15 K (kcal/mol): -1287.750751967