Molecule SMILES: CC1C2NC(=O)C(=O)C12
Rotational constants A, B, C (GHz): 2.44978, 1.60564, 1.34645
Dipole moment mu (Debye): 5.98
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1006.455
Zero-point vibrational energy (Hartree): 0.12502
Internal energy at 0 K (Hartree): -437.9238
Internal energy at 298.15 K (Hartree): -437.915962
Enthalpy at 298.15 K (Hartree): -437.915018
Free energy at 298.15 K (Hartree): -437.95624
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1649.2429991421
Atomization energy at 298.15 K (kcal/mol): -1658.545192558
Atomization enthalpy at 298.15 K (kcal/mol): -1667.435112561
Atomization free energy at 298.15 K (kcal/mol): -1539.836804992