Molecule SMILES: OC1(C=O)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.67179, 1.51245, 1.2616
Dipole moment mu (Debye): 4.8297
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 997.5421
Zero-point vibrational energy (Hartree): 0.098914
Internal energy at 0 K (Hartree): -473.782383
Internal energy at 298.15 K (Hartree): -473.774489
Enthalpy at 298.15 K (Hartree): -473.773545
Free energy at 298.15 K (Hartree): -473.814954
Heat capacity at 298.15 K (cal/mol K): 29.168
Atomization energy at 0 K (kcal/mol): -1424.16932604
Atomization energy at 298.15 K (kcal/mol): -1431.658645955
Atomization enthalpy at 298.15 K (kcal/mol): -1439.362573948
Atomization free energy at 298.15 K (kcal/mol): -1327.960273669