Molecule SMILES: [NH3+]CCC1=C([O-])ON=C1
Rotational constants A, B, C (GHz): 3.21345, 1.27437, 0.94744
Dipole moment mu (Debye): 7.2391
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1198.8076
Zero-point vibrational energy (Hartree): 0.138019
Internal energy at 0 K (Hartree): -455.145843
Internal energy at 298.15 K (Hartree): -455.138005
Enthalpy at 298.15 K (Hartree): -455.13706
Free energy at 298.15 K (Hartree): -455.178559
Heat capacity at 298.15 K (cal/mol K): 29.757
Atomization energy at 0 K (kcal/mol): -1639.6301887711
Atomization energy at 298.15 K (kcal/mol): -1649.8203074221
Atomization enthalpy at 298.15 K (kcal/mol): -1659.3025959211
Atomization free energy at 298.15 K (kcal/mol): -1523.4035993001