Molecule SMILES: CCC1(CC=O)NC1C
Rotational constants A, B, C (GHz): 1.92347, 1.19589, 0.85558
Dipole moment mu (Debye): 1.4278
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1447.7513
Zero-point vibrational energy (Hartree): 0.191361
Internal energy at 0 K (Hartree): -404.338599
Internal energy at 298.15 K (Hartree): -404.327996
Enthalpy at 298.15 K (Hartree): -404.327052
Free energy at 298.15 K (Hartree): -404.374922
Heat capacity at 298.15 K (cal/mol K): 38.009
Atomization energy at 0 K (kcal/mol): -2045.1810978541
Atomization energy at 298.15 K (kcal/mol): -2058.080172858
Atomization enthalpy at 298.15 K (kcal/mol): -2070.528068891
Atomization free energy at 298.15 K (kcal/mol): -1898.3546595071