Molecule SMILES: CCC(=O)N1CC(C1)C
Rotational constants A, B, C (GHz): 4.08995, 0.83728, 0.74364
Dipole moment mu (Debye): 3.9016
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1620.7014
Zero-point vibrational energy (Hartree): 0.192905
Internal energy at 0 K (Hartree): -404.378362
Internal energy at 298.15 K (Hartree): -404.36791
Enthalpy at 298.15 K (Hartree): -404.366965
Free energy at 298.15 K (Hartree): -404.415611
Heat capacity at 298.15 K (cal/mol K): 36.46
Atomization energy at 0 K (kcal/mol): -2070.132738221
Atomization energy at 298.15 K (kcal/mol): -2083.126567084
Atomization enthalpy at 298.15 K (kcal/mol): -2095.573835608
Atomization free energy at 298.15 K (kcal/mol): -1923.887373208