Molecule SMILES: CC(C#N)(C#N)O
Rotational constants A, B, C (GHz): 3.45021, 2.32903, 1.91981
Dipole moment mu (Debye): 2.7538
Isotropic polarizability alpha (Bohr^3): 51.46
HOMO energy (Hartree): -0.3385
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 692.7131
Zero-point vibrational energy (Hartree): 0.076558
Internal energy at 0 K (Hartree): -339.445855
Internal energy at 298.15 K (Hartree): -339.438488
Enthalpy at 298.15 K (Hartree): -339.437544
Free energy at 298.15 K (Hartree): -339.476973
Heat capacity at 298.15 K (cal/mol K): 25.572
Atomization energy at 0 K (kcal/mol): -1145.438613366
Atomization energy at 298.15 K (kcal/mol): -1150.592344783
Atomization enthalpy at 298.15 K (kcal/mol): -1156.518539779
Atomization free energy at 298.15 K (kcal/mol): -1073.461448539