Molecule SMILES: C1CC12C(=O)CC(=O)N2
Rotational constants A, B, C (GHz): 2.90644, 1.46252, 1.06115
Dipole moment mu (Debye): 2.8578
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1097.2735
Zero-point vibrational energy (Hartree): 0.124074
Internal energy at 0 K (Hartree): -437.937886
Internal energy at 298.15 K (Hartree): -437.929962
Enthalpy at 298.15 K (Hartree): -437.929018
Free energy at 298.15 K (Hartree): -437.970729
Heat capacity at 298.15 K (cal/mol K): 30.062
Atomization energy at 0 K (kcal/mol): -1658.0820909161
Atomization energy at 298.15 K (kcal/mol): -1667.330318558
Atomization enthalpy at 298.15 K (kcal/mol): -1676.220238561
Atomization free energy at 298.15 K (kcal/mol): -1548.928782893