Molecule SMILES: C1CNC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 3.09347, 2.30483, 1.37676
Dipole moment mu (Debye): 6.9042
Isotropic polarizability alpha (Bohr^3): 59.59
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 843.8268
Zero-point vibrational energy (Hartree): 0.110021
Internal energy at 0 K (Hartree): -415.922024
Internal energy at 298.15 K (Hartree): -415.915103
Enthalpy at 298.15 K (Hartree): -415.914159
Free energy at 298.15 K (Hartree): -415.953385
Heat capacity at 298.15 K (cal/mol K): 25.586
Atomization energy at 0 K (kcal/mol): -1403.3724227621
Atomization energy at 298.15 K (kcal/mol): -1411.471681425
Atomization enthalpy at 298.15 K (kcal/mol): -1419.176236927
Atomization free energy at 298.15 K (kcal/mol): -1308.7936387731