Molecule SMILES: CN1C2C(C#N)C2C1=O
Rotational constants A, B, C (GHz): 2.26929, 1.56465, 1.46616
Dipole moment mu (Debye): 5.2041
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 987.4269
Zero-point vibrational energy (Hartree): 0.112509
Internal energy at 0 K (Hartree): -416.807389
Internal energy at 298.15 K (Hartree): -416.799274
Enthalpy at 298.15 K (Hartree): -416.798329
Free energy at 298.15 K (Hartree): -416.840344
Heat capacity at 298.15 K (cal/mol K): 29.231
Atomization energy at 0 K (kcal/mol): -1564.265730362
Atomization energy at 298.15 K (kcal/mol): -1572.5055510411
Atomization enthalpy at 298.15 K (kcal/mol): -1580.80184753
Atomization free energy at 298.15 K (kcal/mol): -1461.816100986