Molecule SMILES: C(C=O)C(=N)NC=O
Rotational constants A, B, C (GHz): 7.4254, 0.93419, 0.84547
Dipole moment mu (Debye): 5.0758
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1252.1891
Zero-point vibrational energy (Hartree): 0.105827
Internal energy at 0 K (Hartree): -415.895099
Internal energy at 298.15 K (Hartree): -415.886753
Enthalpy at 298.15 K (Hartree): -415.885809
Free energy at 298.15 K (Hartree): -415.929372
Heat capacity at 298.15 K (cal/mol K): 28.043
Atomization energy at 0 K (kcal/mol): -1386.4767429371
Atomization energy at 298.15 K (kcal/mol): -1393.681801275
Atomization enthalpy at 298.15 K (kcal/mol): -1401.386356777
Atomization free energy at 298.15 K (kcal/mol): -1293.725265156