Molecule SMILES: CN1C(C=O)C1(C)C#N
Rotational constants A, B, C (GHz): 2.76812, 1.20339, 1.12193
Dipole moment mu (Debye): 2.6917
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1156.1757
Zero-point vibrational energy (Hartree): 0.133195
Internal energy at 0 K (Hartree): -417.995446
Internal energy at 298.15 K (Hartree): -417.985906
Enthalpy at 298.15 K (Hartree): -417.984962
Free energy at 298.15 K (Hartree): -418.029504
Heat capacity at 298.15 K (cal/mol K): 33.936
Atomization energy at 0 K (kcal/mol): -1681.9305704611
Atomization energy at 298.15 K (kcal/mol): -1691.053296303
Atomization enthalpy at 298.15 K (kcal/mol): -1700.536212311
Atomization free energy at 298.15 K (kcal/mol): -1566.80212174