Molecule SMILES: [O-]C(=O)CN=CNC=[NH2+]
Rotational constants A, B, C (GHz): 2.04808, 0.8915, 0.68772
Dipole moment mu (Debye): 1.9463
Isotropic polarizability alpha (Bohr^3): 91.35
HOMO energy (Hartree): -0.1528
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1228
Electronic spatial extent r2 (Bohr^2): 1615.2174
Zero-point vibrational energy (Hartree): 0.11926
Internal energy at 0 K (Hartree): -471.200679
Internal energy at 298.15 K (Hartree): -471.189352
Enthalpy at 298.15 K (Hartree): -471.188408
Free energy at 298.15 K (Hartree): -471.241355
Heat capacity at 298.15 K (cal/mol K): 36.17
Atomization energy at 0 K (kcal/mol): -1525.436100951
Atomization energy at 298.15 K (kcal/mol): -1532.547660448
Atomization enthalpy at 298.15 K (kcal/mol): -1541.437580451
Atomization free energy at 298.15 K (kcal/mol): -1420.5818570871