Molecule SMILES: CCC(=O)N1CC1C
Rotational constants A, B, C (GHz): 4.13078, 1.30702, 1.10758
Dipole moment mu (Debye): 3.0974
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1140.8805
Zero-point vibrational energy (Hartree): 0.163654
Internal energy at 0 K (Hartree): -365.075094
Internal energy at 298.15 K (Hartree): -365.065881
Enthalpy at 298.15 K (Hartree): -365.064937
Free energy at 298.15 K (Hartree): -365.109748
Heat capacity at 298.15 K (cal/mol K): 32.483
Atomization energy at 0 K (kcal/mol): -1784.020009671
Atomization energy at 298.15 K (kcal/mol): -1795.125036444
Atomization enthalpy at 298.15 K (kcal/mol): -1805.794571971
Atomization free energy at 298.15 K (kcal/mol): -1658.6443389801