Molecule SMILES: [O-]C1=CC(NC=[NH2+])=CO1
Rotational constants A, B, C (GHz): 6.55703, 0.7957, 0.72686
Dipole moment mu (Debye): 14.1116
Isotropic polarizability alpha (Bohr^3): 98.54
HOMO energy (Hartree): -0.133
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.0709
Electronic spatial extent r2 (Bohr^2): 1468.7378
Zero-point vibrational energy (Hartree): 0.111449
Internal energy at 0 K (Hartree): -453.928727
Internal energy at 298.15 K (Hartree): -453.920177
Enthalpy at 298.15 K (Hartree): -453.919233
Free energy at 298.15 K (Hartree): -453.961917
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1503.730564641
Atomization energy at 298.15 K (kcal/mol): -1511.6967913961
Atomization enthalpy at 298.15 K (kcal/mol): -1519.9937153941
Atomization free energy at 298.15 K (kcal/mol): -1401.172376208