Molecule SMILES: C[NH2+]CC1=C([O-])C=NO1
Rotational constants A, B, C (GHz): 3.53758, 1.09561, 0.85746
Dipole moment mu (Debye): 4.4231
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1315.8397
Zero-point vibrational energy (Hartree): 0.137079
Internal energy at 0 K (Hartree): -455.123238
Internal energy at 298.15 K (Hartree): -455.114904
Enthalpy at 298.15 K (Hartree): -455.113959
Free energy at 298.15 K (Hartree): -455.156593
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1625.4453478261
Atomization energy at 298.15 K (kcal/mol): -1635.3242220131
Atomization enthalpy at 298.15 K (kcal/mol): -1644.8065105121
Atomization free energy at 298.15 K (kcal/mol): -1509.619736606