Molecule SMILES: N=C1C=NOC(=O)C=N1
Rotational constants A, B, C (GHz): 3.14099, 1.53538, 1.14829
Dipole moment mu (Debye): 2.8476
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.112
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 988.5749
Zero-point vibrational energy (Hartree): 0.076991
Internal energy at 0 K (Hartree): -468.76683
Internal energy at 298.15 K (Hartree): -468.759569
Enthalpy at 298.15 K (Hartree): -468.758625
Free energy at 298.15 K (Hartree): -468.799309
Heat capacity at 298.15 K (cal/mol K): 26.117
Atomization energy at 0 K (kcal/mol): -1253.877188638
Atomization energy at 298.15 K (kcal/mol): -1259.985988753
Atomization enthalpy at 298.15 K (kcal/mol): -1266.503924736
Atomization free energy at 298.15 K (kcal/mol): -1170.621177045