Molecule SMILES: CCC1C(=O)NC1(C)C
Rotational constants A, B, C (GHz): 2.15389, 1.33305, 1.02377
Dipole moment mu (Debye): 3.759
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1303.1921
Zero-point vibrational energy (Hartree): 0.192276
Internal energy at 0 K (Hartree): -404.391284
Internal energy at 298.15 K (Hartree): -404.380977
Enthalpy at 298.15 K (Hartree): -404.380033
Free energy at 298.15 K (Hartree): -404.426401
Heat capacity at 298.15 K (cal/mol K): 38.271
Atomization energy at 0 K (kcal/mol): -2078.241409519
Atomization energy at 298.15 K (kcal/mol): -2091.326227187
Atomization enthalpy at 298.15 K (kcal/mol): -2103.7741232201
Atomization free energy at 298.15 K (kcal/mol): -1930.658195318