Molecule SMILES: NC12C3N(CC13O)C2=O
Rotational constants A, B, C (GHz): 2.71022, 1.83534, 1.31898
Dipole moment mu (Debye): 4.3215
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 939.3885
Zero-point vibrational energy (Hartree): 0.112345
Internal energy at 0 K (Hartree): -453.87925
Internal energy at 298.15 K (Hartree): -453.871597
Enthalpy at 298.15 K (Hartree): -453.870653
Free energy at 298.15 K (Hartree): -453.911012
Heat capacity at 298.15 K (cal/mol K): 29.935
Atomization energy at 0 K (kcal/mol): -1472.683301848
Atomization energy at 298.15 K (kcal/mol): -1481.212404176
Atomization enthalpy at 298.15 K (kcal/mol): -1489.509328174
Atomization free energy at 298.15 K (kcal/mol): -1369.229030563