Molecule SMILES: CC1C(N1C)C(C)=O
Rotational constants A, B, C (GHz): 3.25589, 1.32002, 1.19566
Dipole moment mu (Debye): 3.1503
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1121.1225
Zero-point vibrational energy (Hartree): 0.16247
Internal energy at 0 K (Hartree): -365.058258
Internal energy at 298.15 K (Hartree): -365.048725
Enthalpy at 298.15 K (Hartree): -365.047781
Free energy at 298.15 K (Hartree): -365.092908
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1773.455268147
Atomization energy at 298.15 K (kcal/mol): -1784.35949204
Atomization enthalpy at 298.15 K (kcal/mol): -1795.029027567
Atomization free energy at 298.15 K (kcal/mol): -1648.07708742