Molecule SMILES: CCC1(CN1C)C(C)=O
Rotational constants A, B, C (GHz): 1.82581, 1.57113, 1.03918
Dipole moment mu (Debye): 2.7627
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1281.8984
Zero-point vibrational energy (Hartree): 0.191237
Internal energy at 0 K (Hartree): -404.34476
Internal energy at 298.15 K (Hartree): -404.334224
Enthalpy at 298.15 K (Hartree): -404.33328
Free energy at 298.15 K (Hartree): -404.380275
Heat capacity at 298.15 K (cal/mol K): 38.498
Atomization energy at 0 K (kcal/mol): -2049.047180803
Atomization energy at 298.15 K (kcal/mol): -2061.9882989101
Atomization enthalpy at 298.15 K (kcal/mol): -2074.436194943
Atomization free energy at 298.15 K (kcal/mol): -1901.713715184