Molecule SMILES: O=C1CNC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.29536, 1.75043, 1.03171
Dipole moment mu (Debye): 5.2964
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1082.3243
Zero-point vibrational energy (Hartree): 0.115486
Internal energy at 0 K (Hartree): -454.015523
Internal energy at 298.15 K (Hartree): -454.007888
Enthalpy at 298.15 K (Hartree): -454.006944
Free energy at 298.15 K (Hartree): -454.047935
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1558.195835805
Atomization energy at 298.15 K (kcal/mol): -1566.736233295
Atomization enthalpy at 298.15 K (kcal/mol): -1575.033157293
Atomization free energy at 298.15 K (kcal/mol): -1455.14944537