Molecule SMILES: CCC1(C=O)C(C)N1C
Rotational constants A, B, C (GHz): 2.06976, 1.30867, 1.10477
Dipole moment mu (Debye): 3.2777
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1273.1685
Zero-point vibrational energy (Hartree): 0.191091
Internal energy at 0 K (Hartree): -404.335491
Internal energy at 298.15 K (Hartree): -404.324865
Enthalpy at 298.15 K (Hartree): -404.32392
Free energy at 298.15 K (Hartree): -404.370674
Heat capacity at 298.15 K (cal/mol K): 38.616
Atomization energy at 0 K (kcal/mol): -2043.2307998821
Atomization energy at 298.15 K (kcal/mol): -2056.115442179
Atomization enthalpy at 298.15 K (kcal/mol): -2068.562710703
Atomization free energy at 298.15 K (kcal/mol): -1895.689001275