Molecule SMILES: CC1C(O)C1C1CN1C
Rotational constants A, B, C (GHz): 2.72806, 1.10132, 0.93832
Dipole moment mu (Debye): 2.514
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1367.897
Zero-point vibrational energy (Hartree): 0.192707
Internal energy at 0 K (Hartree): -404.292323
Internal energy at 298.15 K (Hartree): -404.282281
Enthalpy at 298.15 K (Hartree): -404.281337
Free energy at 298.15 K (Hartree): -404.327976
Heat capacity at 298.15 K (cal/mol K): 37.207
Atomization energy at 0 K (kcal/mol): -2016.1424913701
Atomization energy at 298.15 K (kcal/mol): -2029.3935989231
Atomization enthalpy at 298.15 K (kcal/mol): -2041.841494956
Atomization free energy at 298.15 K (kcal/mol): -1868.895621993