Molecule SMILES: CC12NC(C1C#N)C2=O
Rotational constants A, B, C (GHz): 3.23933, 1.32335, 1.12167
Dipole moment mu (Debye): 2.3405
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1071.3216
Zero-point vibrational energy (Hartree): 0.112231
Internal energy at 0 K (Hartree): -416.769257
Internal energy at 298.15 K (Hartree): -416.761211
Enthalpy at 298.15 K (Hartree): -416.760267
Free energy at 298.15 K (Hartree): -416.801903
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1540.337557174
Atomization energy at 298.15 K (kcal/mol): -1548.6206759741
Atomization enthalpy at 298.15 K (kcal/mol): -1556.917599972
Atomization free energy at 298.15 K (kcal/mol): -1437.694027517