Molecule SMILES: CC12NC1CC2=O
Rotational constants A, B, C (GHz): 3.8015, 3.11204, 2.02353
Dipole moment mu (Debye): 3.6385
Isotropic polarizability alpha (Bohr^3): 58.29
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 656.7162
Zero-point vibrational energy (Hartree): 0.112946
Internal energy at 0 K (Hartree): -324.551643
Internal energy at 298.15 K (Hartree): -324.545092
Enthalpy at 298.15 K (Hartree): -324.544148
Free energy at 298.15 K (Hartree): -324.581913
Heat capacity at 298.15 K (cal/mol K): 24.295
Atomization energy at 0 K (kcal/mol): -1360.083086888
Atomization energy at 298.15 K (kcal/mol): -1368.41515139
Atomization enthalpy at 298.15 K (kcal/mol): -1376.120334401
Atomization free energy at 298.15 K (kcal/mol): -1267.82545869