Molecule SMILES: NC(=[NH2+])C1=COC=C1[O-]
Rotational constants A, B, C (GHz): 2.77364, 1.54911, 0.99574
Dipole moment mu (Debye): 4.5124
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1105.4151
Zero-point vibrational energy (Hartree): 0.114237
Internal energy at 0 K (Hartree): -453.983586
Internal energy at 298.15 K (Hartree): -453.975902
Enthalpy at 298.15 K (Hartree): -453.974957
Free energy at 298.15 K (Hartree): -454.015804
Heat capacity at 298.15 K (cal/mol K): 29.906
Atomization energy at 0 K (kcal/mol): -1538.155080872
Atomization energy at 298.15 K (kcal/mol): -1546.6647304211
Atomization enthalpy at 298.15 K (kcal/mol): -1554.96102691
Atomization free energy at 298.15 K (kcal/mol): -1434.986953691