Molecule SMILES: CN(C(=N)C=O)C(=O)N
Rotational constants A, B, C (GHz): 3.32605, 1.12554, 0.84549
Dipole moment mu (Debye): 1.1851
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1276.0115
Zero-point vibrational energy (Hartree): 0.123538
Internal energy at 0 K (Hartree): -471.251164
Internal energy at 298.15 K (Hartree): -471.241847
Enthalpy at 298.15 K (Hartree): -471.240903
Free energy at 298.15 K (Hartree): -471.287203
Heat capacity at 298.15 K (cal/mol K): 32.825
Atomization energy at 0 K (kcal/mol): -1557.115892816
Atomization energy at 298.15 K (kcal/mol): -1565.488745403
Atomization enthalpy at 298.15 K (kcal/mol): -1574.378665406
Atomization free energy at 298.15 K (kcal/mol): -1449.351889719