Molecule SMILES: [O-]C(=O)C12CN1C(=[NH2+])C2
Rotational constants A, B, C (GHz): 3.70573, 0.68486, 0.58335
Dipole moment mu (Debye): 3.2656
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.1376
Electronic spatial extent r2 (Bohr^2): 1753.6782
Zero-point vibrational energy (Hartree): 0.106576
Internal energy at 0 K (Hartree): -453.92131
Internal energy at 298.15 K (Hartree): -453.910938
Enthalpy at 298.15 K (Hartree): -453.909994
Free energy at 298.15 K (Hartree): -453.961303
Heat capacity at 298.15 K (cal/mol K): 33.59
Atomization energy at 0 K (kcal/mol): -1499.0763303881
Atomization energy at 298.15 K (kcal/mol): -1505.899235745
Atomization enthalpy at 298.15 K (kcal/mol): -1514.196159743
Atomization free energy at 298.15 K (kcal/mol): -1400.787085682