Molecule SMILES: CC1(CO)CC(=O)N1
Rotational constants A, B, C (GHz): 3.86854, 1.38015, 1.26478
Dipole moment mu (Debye): 2.3286
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1004.361
Zero-point vibrational energy (Hartree): 0.141103
Internal energy at 0 K (Hartree): -401.022194
Internal energy at 298.15 K (Hartree): -401.013812
Enthalpy at 298.15 K (Hartree): -401.012868
Free energy at 298.15 K (Hartree): -401.054926
Heat capacity at 298.15 K (cal/mol K): 31.186
Atomization energy at 0 K (kcal/mol): -1614.4915507221
Atomization energy at 298.15 K (kcal/mol): -1624.340304477
Atomization enthalpy at 298.15 K (kcal/mol): -1633.8238479941
Atomization free energy at 298.15 K (kcal/mol): -1501.0247458331