Molecule SMILES: CC(C)C(=O)N1CCC1
Rotational constants A, B, C (GHz): 3.06037, 1.00261, 0.91662
Dipole moment mu (Debye): 3.7504
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1425.1698
Zero-point vibrational energy (Hartree): 0.193382
Internal energy at 0 K (Hartree): -404.374784
Internal energy at 298.15 K (Hartree): -404.364408
Enthalpy at 298.15 K (Hartree): -404.363464
Free energy at 298.15 K (Hartree): -404.412625
Heat capacity at 298.15 K (cal/mol K): 36.267
Atomization energy at 0 K (kcal/mol): -2067.887511019
Atomization energy at 298.15 K (kcal/mol): -2080.9290305661
Atomization enthalpy at 298.15 K (kcal/mol): -2093.376926599
Atomization free energy at 298.15 K (kcal/mol): -1922.013631334