Molecule SMILES: CCC1CC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 3.20997, 1.0825, 0.84428
Dipole moment mu (Debye): 6.1163
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1352.0069
Zero-point vibrational energy (Hartree): 0.147658
Internal energy at 0 K (Hartree): -439.148012
Internal energy at 298.15 K (Hartree): -439.139165
Enthalpy at 298.15 K (Hartree): -439.138221
Free energy at 298.15 K (Hartree): -439.182377
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -1789.5954271361
Atomization energy at 298.15 K (kcal/mol): -1800.041569459
Atomization enthalpy at 298.15 K (kcal/mol): -1810.117481472
Atomization free energy at 298.15 K (kcal/mol): -1668.026226039