Molecule SMILES: OC1=CC(=O)NC(=N)N1
Rotational constants A, B, C (GHz): 2.03617, 1.87514, 0.97617
Dipole moment mu (Debye): 2.9063
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1106.1688
Zero-point vibrational energy (Hartree): 0.103352
Internal energy at 0 K (Hartree): -470.083449
Internal energy at 298.15 K (Hartree): -470.075905
Enthalpy at 298.15 K (Hartree): -470.074961
Free energy at 298.15 K (Hartree): -470.1155
Heat capacity at 298.15 K (cal/mol K): 29.122
Atomization energy at 0 K (kcal/mol): -1452.215840795
Atomization energy at 298.15 K (kcal/mol): -1459.924161351
Atomization enthalpy at 298.15 K (kcal/mol): -1467.628089344
Atomization free energy at 298.15 K (kcal/mol): -1355.3202935781