Molecule SMILES: CC(C)(C#N)C#N
Rotational constants A, B, C (GHz): 3.35412, 2.25246, 1.91282
Dipole moment mu (Debye): 4.3801
Isotropic polarizability alpha (Bohr^3): 58.13
HOMO energy (Hartree): -0.3385
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 730.2332
Zero-point vibrational energy (Hartree): 0.10053
Internal energy at 0 K (Hartree): -303.527274
Internal energy at 298.15 K (Hartree): -303.519632
Enthalpy at 298.15 K (Hartree): -303.518688
Free energy at 298.15 K (Hartree): -303.5586
Heat capacity at 298.15 K (cal/mol K): 26.766
Atomization energy at 0 K (kcal/mol): -1332.863001486
Atomization energy at 298.15 K (kcal/mol): -1339.621900925
Atomization enthalpy at 298.15 K (kcal/mol): -1346.734087931
Atomization free energy at 298.15 K (kcal/mol): -1247.9014204311