Molecule SMILES: C[NH2+]CC1NC1C([O-])=O
Rotational constants A, B, C (GHz): 2.60114, 1.17698, 0.91393
Dipole moment mu (Debye): 6.5688
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1309.9033
Zero-point vibrational energy (Hartree): 0.160197
Internal energy at 0 K (Hartree): -456.346054
Internal energy at 298.15 K (Hartree): -456.337085
Enthalpy at 298.15 K (Hartree): -456.336141
Free energy at 298.15 K (Hartree): -456.380193
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1764.921773256
Atomization energy at 298.15 K (kcal/mol): -1776.1792847161
Atomization enthalpy at 298.15 K (kcal/mol): -1786.8481927341
Atomization free energy at 298.15 K (kcal/mol): -1636.2171673201