Molecule SMILES: NC12C(CO)C1NC2=O
Rotational constants A, B, C (GHz): 2.45064, 1.32404, 1.11674
Dipole moment mu (Debye): 2.1684
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1143.0885
Zero-point vibrational energy (Hartree): 0.135997
Internal energy at 0 K (Hartree): -455.117908
Internal energy at 298.15 K (Hartree): -455.109019
Enthalpy at 298.15 K (Hartree): -455.108075
Free energy at 298.15 K (Hartree): -455.151859
Heat capacity at 298.15 K (cal/mol K): 32.812
Atomization energy at 0 K (kcal/mol): -1622.100724856
Atomization energy at 298.15 K (kcal/mol): -1631.631331548
Atomization enthalpy at 298.15 K (kcal/mol): -1641.114247556
Atomization free energy at 298.15 K (kcal/mol): -1506.649109