Molecule SMILES: CC(C)C(C#N)(C#N)O
Rotational constants A, B, C (GHz): 1.84066, 1.47609, 1.28786
Dipole moment mu (Debye): 4.6014
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.3241
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1124.4798
Zero-point vibrational energy (Hartree): 0.132713
Internal energy at 0 K (Hartree): -418.02269
Internal energy at 298.15 K (Hartree): -418.012525
Enthalpy at 298.15 K (Hartree): -418.011581
Free energy at 298.15 K (Hartree): -418.057379
Heat capacity at 298.15 K (cal/mol K): 36.239
Atomization energy at 0 K (kcal/mol): -1699.0264256571
Atomization energy at 298.15 K (kcal/mol): -1707.756958374
Atomization enthalpy at 298.15 K (kcal/mol): -1717.239874382
Atomization free energy at 298.15 K (kcal/mol): -1584.2939351151