Molecule SMILES: [NH3+]CCC1=C([O-])OC=N1
Rotational constants A, B, C (GHz): 3.17511, 1.31394, 0.96324
Dipole moment mu (Debye): 4.299
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1183.4578
Zero-point vibrational energy (Hartree): 0.138286
Internal energy at 0 K (Hartree): -455.179407
Internal energy at 298.15 K (Hartree): -455.171558
Enthalpy at 298.15 K (Hartree): -455.170614
Free energy at 298.15 K (Hartree): -455.212224
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1660.6919008471
Atomization energy at 298.15 K (kcal/mol): -1670.8751168991
Atomization enthalpy at 298.15 K (kcal/mol): -1680.3580329071
Atomization free energy at 298.15 K (kcal/mol): -1544.5286897851