Molecule SMILES: CC(OC(=O)C#N)C#N
Rotational constants A, B, C (GHz): 3.23106, 0.93467, 0.8146
Dipole moment mu (Debye): 3.4362
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.3367
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1350.0562
Zero-point vibrational energy (Hartree): 0.087126
Internal energy at 0 K (Hartree): -452.781638
Internal energy at 298.15 K (Hartree): -452.772617
Enthalpy at 298.15 K (Hartree): -452.771673
Free energy at 298.15 K (Hartree): -452.816733
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1411.7735132541
Atomization energy at 298.15 K (kcal/mol): -1417.6670777821
Atomization enthalpy at 298.15 K (kcal/mol): -1424.7780097701
Atomization free energy at 298.15 K (kcal/mol): -1323.781691238