Molecule SMILES: OC1C2C3CC(N23)C1=O
Rotational constants A, B, C (GHz): 2.68298, 1.89995, 1.4811
Dipole moment mu (Debye): 1.3472
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 904.2593
Zero-point vibrational energy (Hartree): 0.125743
Internal energy at 0 K (Hartree): -437.855562
Internal energy at 298.15 K (Hartree): -437.84849
Enthalpy at 298.15 K (Hartree): -437.847546
Free energy at 298.15 K (Hartree): -437.887241
Heat capacity at 298.15 K (cal/mol K): 27.61
Atomization energy at 0 K (kcal/mol): -1606.4230400001
Atomization energy at 298.15 K (kcal/mol): -1616.2059053101
Atomization enthalpy at 298.15 K (kcal/mol): -1625.095825313
Atomization free energy at 298.15 K (kcal/mol): -1496.5393115011