Molecule SMILES: c1c(oc(=O)n1C=O)N
Rotational constants A, B, C (GHz): 3.86345, 1.2467, 0.94355
Dipole moment mu (Debye): 7.1308
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1135.7204
Zero-point vibrational energy (Hartree): 0.089036
Internal energy at 0 K (Hartree): -489.944946
Internal energy at 298.15 K (Hartree): -489.936998
Enthalpy at 298.15 K (Hartree): -489.936054
Free energy at 298.15 K (Hartree): -489.977587
Heat capacity at 298.15 K (cal/mol K): 28.719
Atomization energy at 0 K (kcal/mol): -1377.5749002631
Atomization energy at 298.15 K (kcal/mol): -1384.141154439
Atomization enthalpy at 298.15 K (kcal/mol): -1391.252086427
Atomization free energy at 298.15 K (kcal/mol): -1287.787147489