Molecule SMILES: CN1C2CC(=O)C(=O)C12
Rotational constants A, B, C (GHz): 2.4197, 1.65505, 1.3683
Dipole moment mu (Debye): 3.8858
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.144
Electronic spatial extent r2 (Bohr^2): 990.5782
Zero-point vibrational energy (Hartree): 0.123614
Internal energy at 0 K (Hartree): -437.883159
Internal energy at 298.15 K (Hartree): -437.87517
Enthalpy at 298.15 K (Hartree): -437.874226
Free energy at 298.15 K (Hartree): -437.915907
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1623.740405873
Atomization energy at 298.15 K (kcal/mol): -1632.9478454301
Atomization enthalpy at 298.15 K (kcal/mol): -1641.837765433
Atomization free energy at 298.15 K (kcal/mol): -1514.527484495