Molecule SMILES: CNC=NC(C=O)C=O
Rotational constants A, B, C (GHz): 2.78208, 0.91317, 0.73902
Dipole moment mu (Debye): 4.0063
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1515.2059
Zero-point vibrational energy (Hartree): 0.131983
Internal energy at 0 K (Hartree): -455.154748
Internal energy at 298.15 K (Hartree): -455.14439
Enthalpy at 298.15 K (Hartree): -455.143446
Free energy at 298.15 K (Hartree): -455.191371
Heat capacity at 298.15 K (cal/mol K): 34.503
Atomization energy at 0 K (kcal/mol): -1645.218156416
Atomization energy at 298.15 K (kcal/mol): -1653.826952387
Atomization enthalpy at 298.15 K (kcal/mol): -1663.309868395
Atomization free energy at 298.15 K (kcal/mol): -1531.443244608