Molecule SMILES: CN1C2CC(=O)C12C=O
Rotational constants A, B, C (GHz): 2.25898, 1.59223, 1.23241
Dipole moment mu (Debye): 4.8099
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1060.268
Zero-point vibrational energy (Hartree): 0.121906
Internal energy at 0 K (Hartree): -437.857319
Internal energy at 298.15 K (Hartree): -437.848794
Enthalpy at 298.15 K (Hartree): -437.84785
Free energy at 298.15 K (Hartree): -437.89075
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1607.5255733131
Atomization energy at 298.15 K (kcal/mol): -1616.396668046
Atomization enthalpy at 298.15 K (kcal/mol): -1625.286588049
Atomization free energy at 298.15 K (kcal/mol): -1498.741240582