Molecule SMILES: N=COC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.90335, 1.31772, 1.07796
Dipole moment mu (Debye): 3.9153
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1109.9947
Zero-point vibrational energy (Hartree): 0.112547
Internal energy at 0 K (Hartree): -453.920871
Internal energy at 298.15 K (Hartree): -453.913
Enthalpy at 298.15 K (Hartree): -453.912056
Free energy at 298.15 K (Hartree): -453.954312
Heat capacity at 298.15 K (cal/mol K): 28.545
Atomization energy at 0 K (kcal/mol): -1498.800853937
Atomization energy at 298.15 K (kcal/mol): -1507.1931593031
Atomization enthalpy at 298.15 K (kcal/mol): -1515.490083301
Atomization free energy at 298.15 K (kcal/mol): -1396.4001702631