Molecule SMILES: CC(CC=O)N1CC1
Rotational constants A, B, C (GHz): 3.6973, 1.1735, 0.99637
Dipole moment mu (Debye): 3.8089
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1203.889
Zero-point vibrational energy (Hartree): 0.163321
Internal energy at 0 K (Hartree): -365.037095
Internal energy at 298.15 K (Hartree): -365.028105
Enthalpy at 298.15 K (Hartree): -365.027161
Free energy at 298.15 K (Hartree): -365.071624
Heat capacity at 298.15 K (cal/mol K): 31.987
Atomization energy at 0 K (kcal/mol): -1760.1752951801
Atomization energy at 298.15 K (kcal/mol): -1771.42025646
Atomization enthalpy at 298.15 K (kcal/mol): -1782.089791987
Atomization free energy at 298.15 K (kcal/mol): -1634.721185864