Molecule SMILES: CC1C2N(C)C1C2=O
Rotational constants A, B, C (GHz): 3.38537, 1.94903, 1.4754
Dipole moment mu (Debye): 2.1332
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 894.8517
Zero-point vibrational energy (Hartree): 0.141213
Internal energy at 0 K (Hartree): -363.804544
Internal energy at 298.15 K (Hartree): -363.796901
Enthalpy at 298.15 K (Hartree): -363.795957
Free energy at 298.15 K (Hartree): -363.836079
Heat capacity at 298.15 K (cal/mol K): 29.002
Atomization energy at 0 K (kcal/mol): -1614.590069635
Atomization energy at 298.15 K (kcal/mol): -1624.90318005
Atomization enthalpy at 298.15 K (kcal/mol): -1634.386723567
Atomization free energy at 298.15 K (kcal/mol): -1500.628160145