Molecule SMILES: CCC1(CN1)C(C)=O
Rotational constants A, B, C (GHz): 2.47228, 1.97543, 1.37098
Dipole moment mu (Debye): 2.4939
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 991.09
Zero-point vibrational energy (Hartree): 0.163687
Internal energy at 0 K (Hartree): -365.064381
Internal energy at 298.15 K (Hartree): -365.055257
Enthalpy at 298.15 K (Hartree): -365.054312
Free energy at 298.15 K (Hartree): -365.098289
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1777.2975057541
Atomization energy at 298.15 K (kcal/mol): -1788.458380828
Atomization enthalpy at 298.15 K (kcal/mol): -1799.127288846
Atomization free energy at 298.15 K (kcal/mol): -1651.4537133491