Molecule SMILES: C1CNC(=O)C(=O)NC1
Rotational constants A, B, C (GHz): 2.38386, 1.63146, 1.20315
Dipole moment mu (Debye): 6.6777
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1056.8906
Zero-point vibrational energy (Hartree): 0.138742
Internal energy at 0 K (Hartree): -455.206321
Internal energy at 298.15 K (Hartree): -455.198226
Enthalpy at 298.15 K (Hartree): -455.197281
Free energy at 298.15 K (Hartree): -455.239079
Heat capacity at 298.15 K (cal/mol K): 30.613
Atomization energy at 0 K (kcal/mol): -1677.5806780731
Atomization energy at 298.15 K (kcal/mol): -1687.609526911
Atomization enthalpy at 298.15 K (kcal/mol): -1697.09181541
Atomization free energy at 298.15 K (kcal/mol): -1561.38044398