Molecule SMILES: C1CC12CC(=O)C(=O)N2
Rotational constants A, B, C (GHz): 3.20719, 1.31035, 1.01182
Dipole moment mu (Debye): 5.9216
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1145.6735
Zero-point vibrational energy (Hartree): 0.124277
Internal energy at 0 K (Hartree): -437.923578
Internal energy at 298.15 K (Hartree): -437.915682
Enthalpy at 298.15 K (Hartree): -437.914738
Free energy at 298.15 K (Hartree): -437.957002
Heat capacity at 298.15 K (cal/mol K): 29.902
Atomization energy at 0 K (kcal/mol): -1649.1036921441
Atomization energy at 298.15 K (kcal/mol): -1658.3694900381
Atomization enthalpy at 298.15 K (kcal/mol): -1667.259410041
Atomization free energy at 298.15 K (kcal/mol): -1540.3149668501