Molecule SMILES: NC(=O)C12CC(=O)C1N2
Rotational constants A, B, C (GHz): 3.71302, 1.18334, 1.00816
Dipole moment mu (Debye): 3.6665
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1136.198
Zero-point vibrational energy (Hartree): 0.11261
Internal energy at 0 K (Hartree): -453.95389
Internal energy at 298.15 K (Hartree): -453.945802
Enthalpy at 298.15 K (Hartree): -453.944858
Free energy at 298.15 K (Hartree): -453.986919
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -1519.520573608
Atomization energy at 298.15 K (kcal/mol): -1527.776709521
Atomization enthalpy at 298.15 K (kcal/mol): -1536.073633519
Atomization free energy at 298.15 K (kcal/mol): -1416.861356226