Molecule SMILES: [O-]C(=O)C1[NH2+]CC2NC12
Rotational constants A, B, C (GHz): 3.23407, 1.3343, 1.19974
Dipole moment mu (Debye): 5.7819
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1062.3189
Zero-point vibrational energy (Hartree): 0.138826
Internal energy at 0 K (Hartree): -455.153819
Internal energy at 298.15 K (Hartree): -455.146343
Enthalpy at 298.15 K (Hartree): -455.145398
Free energy at 298.15 K (Hartree): -455.186209
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1644.6352005551
Atomization energy at 298.15 K (kcal/mol): -1655.0524774641
Atomization enthalpy at 298.15 K (kcal/mol): -1664.534765963
Atomization free energy at 298.15 K (kcal/mol): -1528.20404315