Molecule SMILES: [NH3+]CCC1NC1C([O-])=O
Rotational constants A, B, C (GHz): 2.62381, 1.24987, 1.04768
Dipole moment mu (Debye): 6.5206
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1202.9717
Zero-point vibrational energy (Hartree): 0.161016
Internal energy at 0 K (Hartree): -456.349898
Internal energy at 298.15 K (Hartree): -456.341204
Enthalpy at 298.15 K (Hartree): -456.340259
Free energy at 298.15 K (Hartree): -456.383302
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1767.3339178521
Atomization energy at 298.15 K (kcal/mol): -1778.7639942871
Atomization enthalpy at 298.15 K (kcal/mol): -1789.4322747961
Atomization free energy at 298.15 K (kcal/mol): -1638.1680928011