Molecule SMILES: CCC1(NC1C)C(C)=O
Rotational constants A, B, C (GHz): 1.85437, 1.46807, 1.04211
Dipole moment mu (Debye): 2.4999
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1298.6383
Zero-point vibrational energy (Hartree): 0.191582
Internal energy at 0 K (Hartree): -404.355765
Internal energy at 298.15 K (Hartree): -404.345152
Enthalpy at 298.15 K (Hartree): -404.344207
Free energy at 298.15 K (Hartree): -404.391395
Heat capacity at 298.15 K (cal/mol K): 38.651
Atomization energy at 0 K (kcal/mol): -2055.9529173481
Atomization energy at 298.15 K (kcal/mol): -2068.845717262
Atomization enthalpy at 298.15 K (kcal/mol): -2081.292985786
Atomization free energy at 298.15 K (kcal/mol): -1908.691615264