Molecule SMILES: CC12CC1(C=O)C(=O)N2
Rotational constants A, B, C (GHz): 2.30658, 1.65289, 1.16375
Dipole moment mu (Debye): 3.4856
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1060.9619
Zero-point vibrational energy (Hartree): 0.122772
Internal energy at 0 K (Hartree): -437.896961
Internal energy at 298.15 K (Hartree): -437.888526
Enthalpy at 298.15 K (Hartree): -437.887582
Free energy at 298.15 K (Hartree): -437.929979
Heat capacity at 298.15 K (cal/mol K): 31.097
Atomization energy at 0 K (kcal/mol): -1632.4012850911
Atomization energy at 298.15 K (kcal/mol): -1641.3288556341
Atomization enthalpy at 298.15 K (kcal/mol): -1650.2187756371
Atomization free energy at 298.15 K (kcal/mol): -1523.357791143