Molecule SMILES: [NH3+]CCC1=C([O-])C=NO1
Rotational constants A, B, C (GHz): 3.1162, 1.28848, 0.94478
Dipole moment mu (Debye): 5.9564
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1201.2307
Zero-point vibrational energy (Hartree): 0.137899
Internal energy at 0 K (Hartree): -455.13624
Internal energy at 298.15 K (Hartree): -455.128248
Enthalpy at 298.15 K (Hartree): -455.127304
Free energy at 298.15 K (Hartree): -455.169266
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1633.6042198441
Atomization energy at 298.15 K (kcal/mol): -1643.697702109
Atomization enthalpy at 298.15 K (kcal/mol): -1653.1806181171
Atomization free energy at 298.15 K (kcal/mol): -1517.5721581631