Molecule SMILES: CC12CN1C(C#C)C2=O
Rotational constants A, B, C (GHz): 3.10649, 1.37363, 1.07255
Dipole moment mu (Debye): 2.062
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1120.6993
Zero-point vibrational energy (Hartree): 0.121858
Internal energy at 0 K (Hartree): -400.689047
Internal energy at 298.15 K (Hartree): -400.680415
Enthalpy at 298.15 K (Hartree): -400.679471
Free energy at 298.15 K (Hartree): -400.722305
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1638.6092316281
Atomization energy at 298.15 K (kcal/mol): -1647.413810407
Atomization enthalpy at 298.15 K (kcal/mol): -1656.30373041
Atomization free energy at 298.15 K (kcal/mol): -1529.972363512