Molecule SMILES: CNC(=N)C(=O)C=O
Rotational constants A, B, C (GHz): 4.02326, 1.40517, 1.04837
Dipole moment mu (Debye): 2.1499
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.119
HOMO-LUMO gap (Hartree): 0.1165
Electronic spatial extent r2 (Bohr^2): 1061.4072
Zero-point vibrational energy (Hartree): 0.105119
Internal energy at 0 K (Hartree): -415.873933
Internal energy at 298.15 K (Hartree): -415.864942
Enthalpy at 298.15 K (Hartree): -415.863998
Free energy at 298.15 K (Hartree): -415.909284
Heat capacity at 298.15 K (cal/mol K): 29.512
Atomization energy at 0 K (kcal/mol): -1373.194887443
Atomization energy at 298.15 K (kcal/mol): -1379.995202476
Atomization enthalpy at 298.15 K (kcal/mol): -1387.699757978
Atomization free energy at 298.15 K (kcal/mol): -1281.119864364