Molecule SMILES: [NH3+]CCC1=NC=C([O-])O1
Rotational constants A, B, C (GHz): 3.57498, 0.90353, 0.74571
Dipole moment mu (Debye): 5.5929
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1472.9381
Zero-point vibrational energy (Hartree): 0.135378
Internal energy at 0 K (Hartree): -455.157264
Internal energy at 298.15 K (Hartree): -455.148084
Enthalpy at 298.15 K (Hartree): -455.14714
Free energy at 298.15 K (Hartree): -455.191835
Heat capacity at 298.15 K (cal/mol K): 33.15
Atomization energy at 0 K (kcal/mol): -1646.7969690601
Atomization energy at 298.15 K (kcal/mol): -1656.1449706331
Atomization enthalpy at 298.15 K (kcal/mol): -1665.627886641
Atomization free energy at 298.15 K (kcal/mol): -1531.7344087841