Molecule SMILES: CC12CC1C(=O)C(=O)N2
Rotational constants A, B, C (GHz): 2.81518, 1.50981, 1.15937
Dipole moment mu (Debye): 6.188
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1063.3757
Zero-point vibrational energy (Hartree): 0.124462
Internal energy at 0 K (Hartree): -437.929169
Internal energy at 298.15 K (Hartree): -437.921304
Enthalpy at 298.15 K (Hartree): -437.92036
Free energy at 298.15 K (Hartree): -437.961404
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1652.6120949631
Atomization energy at 298.15 K (kcal/mol): -1661.8973456361
Atomization enthalpy at 298.15 K (kcal/mol): -1670.7872656391
Atomization free energy at 298.15 K (kcal/mol): -1543.0772614681