Molecule SMILES: OC1CNC(=N)C(=O)C1
Rotational constants A, B, C (GHz): 2.93037, 1.32582, 0.94201
Dipole moment mu (Debye): 4.5137
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1188.8361
Zero-point vibrational energy (Hartree): 0.137362
Internal energy at 0 K (Hartree): -455.173502
Internal energy at 298.15 K (Hartree): -455.165175
Enthalpy at 298.15 K (Hartree): -455.164231
Free energy at 298.15 K (Hartree): -455.206607
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1656.986460202
Atomization energy at 298.15 K (kcal/mol): -1666.869726952
Atomization enthalpy at 298.15 K (kcal/mol): -1676.35264296
Atomization free energy at 298.15 K (kcal/mol): -1541.003971732