Molecule SMILES: [O-]C(=O)CC1CNC1=[NH2+]
Rotational constants A, B, C (GHz): 3.33065, 1.13011, 0.87742
Dipole moment mu (Debye): 7.7867
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1261.6863
Zero-point vibrational energy (Hartree): 0.136773
Internal energy at 0 K (Hartree): -455.181833
Internal energy at 298.15 K (Hartree): -455.173519
Enthalpy at 298.15 K (Hartree): -455.172575
Free energy at 298.15 K (Hartree): -455.215234
Heat capacity at 298.15 K (cal/mol K): 30.776
Atomization energy at 0 K (kcal/mol): -1662.2142376811
Atomization energy at 298.15 K (kcal/mol): -1672.1056620481
Atomization enthalpy at 298.15 K (kcal/mol): -1681.588578056
Atomization free energy at 298.15 K (kcal/mol): -1546.4174918751