Molecule SMILES: C[NH2+]CC1=C([O-])C=NN1
Rotational constants A, B, C (GHz): 3.52854, 1.08103, 0.85149
Dipole moment mu (Debye): 4.88
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1339.4369
Zero-point vibrational energy (Hartree): 0.150097
Internal energy at 0 K (Hartree): -435.270566
Internal energy at 298.15 K (Hartree): -435.261968
Enthalpy at 298.15 K (Hartree): -435.261024
Free energy at 298.15 K (Hartree): -435.304039
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1705.624055283
Atomization energy at 298.15 K (kcal/mol): -1716.2258198381
Atomization enthalpy at 298.15 K (kcal/mol): -1726.3017318511
Atomization free energy at 298.15 K (kcal/mol): -1583.134925992