Molecule SMILES: C(C(=O)NC=N)NC=O
Rotational constants A, B, C (GHz): 2.25943, 1.21028, 0.83262
Dipole moment mu (Debye): 3.6067
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1328.8978
Zero-point vibrational energy (Hartree): 0.124934
Internal energy at 0 K (Hartree): -471.265476
Internal energy at 298.15 K (Hartree): -471.256333
Enthalpy at 298.15 K (Hartree): -471.255389
Free energy at 298.15 K (Hartree): -471.300277
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -1566.096801624
Atomization energy at 298.15 K (kcal/mol): -1574.578840777
Atomization enthalpy at 298.15 K (kcal/mol): -1583.46876078
Atomization free energy at 298.15 K (kcal/mol): -1457.555942385