Molecule SMILES: [NH3+]CC1=C([O-])OC=N1
Rotational constants A, B, C (GHz): 3.89813, 1.27917, 0.96803
Dipole moment mu (Debye): 0.1621
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1151.7201
Zero-point vibrational energy (Hartree): 0.104556
Internal energy at 0 K (Hartree): -415.893377
Internal energy at 298.15 K (Hartree): -415.884307
Enthalpy at 298.15 K (Hartree): -415.883363
Free energy at 298.15 K (Hartree): -415.927856
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1385.396172439
Atomization energy at 298.15 K (kcal/mol): -1392.146914261
Atomization enthalpy at 298.15 K (kcal/mol): -1399.851469763
Atomization free energy at 298.15 K (kcal/mol): -1292.7739615121