Molecule SMILES: CNC(=N)C(=O)NC=O
Rotational constants A, B, C (GHz): 3.67304, 0.92297, 0.75449
Dipole moment mu (Debye): 5.6119
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1450.0864
Zero-point vibrational energy (Hartree): 0.123954
Internal energy at 0 K (Hartree): -471.249464
Internal energy at 298.15 K (Hartree): -471.239999
Enthalpy at 298.15 K (Hartree): -471.239055
Free energy at 298.15 K (Hartree): -471.28456
Heat capacity at 298.15 K (cal/mol K): 32.595
Atomization energy at 0 K (kcal/mol): -1556.049127516
Atomization energy at 298.15 K (kcal/mol): -1564.329108771
Atomization enthalpy at 298.15 K (kcal/mol): -1573.219028774
Atomization free energy at 298.15 K (kcal/mol): -1447.693383432