Molecule SMILES: NC12C(O)C1NC2=O
Rotational constants A, B, C (GHz): 2.62262, 2.26734, 1.76848
Dipole moment mu (Debye): 3.634
Isotropic polarizability alpha (Bohr^3): 58.14
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 793.2584
Zero-point vibrational energy (Hartree): 0.107507
Internal energy at 0 K (Hartree): -415.831682
Internal energy at 298.15 K (Hartree): -415.824289
Enthalpy at 298.15 K (Hartree): -415.823345
Free energy at 298.15 K (Hartree): -415.862976
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1346.682004684
Atomization energy at 298.15 K (kcal/mol): -1354.485079099
Atomization enthalpy at 298.15 K (kcal/mol): -1362.189634601
Atomization free energy at 298.15 K (kcal/mol): -1252.061177592