Molecule SMILES: C1CNC(=O)C(=O)CN1
Rotational constants A, B, C (GHz): 2.29971, 1.66226, 1.13698
Dipole moment mu (Debye): 5.0462
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1078.6218
Zero-point vibrational energy (Hartree): 0.137967
Internal energy at 0 K (Hartree): -455.174282
Internal energy at 298.15 K (Hartree): -455.166015
Enthalpy at 298.15 K (Hartree): -455.165071
Free energy at 298.15 K (Hartree): -455.207494
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1657.4759172221
Atomization energy at 298.15 K (kcal/mol): -1667.396834512
Atomization enthalpy at 298.15 K (kcal/mol): -1676.87975052
Atomization free energy at 298.15 K (kcal/mol): -1541.5605722151