Molecule SMILES: CNC(=N)NC(=O)C=O
Rotational constants A, B, C (GHz): 3.52972, 0.95963, 0.75806
Dipole moment mu (Debye): 1.2981
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0987
HOMO-LUMO gap (Hartree): 0.1292
Electronic spatial extent r2 (Bohr^2): 1431.3077
Zero-point vibrational energy (Hartree): 0.123099
Internal energy at 0 K (Hartree): -471.249978
Internal energy at 298.15 K (Hartree): -471.240216
Enthalpy at 298.15 K (Hartree): -471.239272
Free energy at 298.15 K (Hartree): -471.286073
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -1556.371667142
Atomization energy at 298.15 K (kcal/mol): -1564.465278224
Atomization enthalpy at 298.15 K (kcal/mol): -1573.355198227
Atomization free energy at 298.15 K (kcal/mol): -1448.642804549