Molecule SMILES: [NH3+]CCC1=NOC([O-])=C1
Rotational constants A, B, C (GHz): 6.33181, 0.76273, 0.69759
Dipole moment mu (Debye): 20.9824
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.1196
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.0623
Electronic spatial extent r2 (Bohr^2): 1554.4039
Zero-point vibrational energy (Hartree): 0.137086
Internal energy at 0 K (Hartree): -455.057774
Internal energy at 298.15 K (Hartree): -455.04912
Enthalpy at 298.15 K (Hartree): -455.048176
Free energy at 298.15 K (Hartree): -455.09209
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1584.36609865
Atomization energy at 298.15 K (kcal/mol): -1594.0441699571
Atomization enthalpy at 298.15 K (kcal/mol): -1603.5270859651
Atomization free energy at 298.15 K (kcal/mol): -1469.1435235791