Molecule SMILES: CC1CC(=O)N1
Rotational constants A, B, C (GHz): 9.37628, 2.54337, 2.24698
Dipole moment mu (Debye): 3.855
Isotropic polarizability alpha (Bohr^3): 50.75
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 578.1159
Zero-point vibrational energy (Hartree): 0.108284
Internal energy at 0 K (Hartree): -286.519735
Internal energy at 298.15 K (Hartree): -286.513686
Enthalpy at 298.15 K (Hartree): -286.512742
Free energy at 298.15 K (Hartree): -286.549288
Heat capacity at 298.15 K (cal/mol K): 21.755
Atomization energy at 0 K (kcal/mol): -1243.9085806641
Atomization energy at 298.15 K (kcal/mol): -1251.6664744311
Atomization enthalpy at 298.15 K (kcal/mol): -1258.779288946
Atomization free energy at 298.15 K (kcal/mol): -1160.328146918