Molecule SMILES: CC(C)C(N)C#N
Rotational constants A, B, C (GHz): 3.94656, 1.83105, 1.59806
Dipole moment mu (Debye): 2.8133
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 848.8007
Zero-point vibrational energy (Hartree): 0.148083
Internal energy at 0 K (Hartree): -305.91553
Internal energy at 298.15 K (Hartree): -305.907073
Enthalpy at 298.15 K (Hartree): -305.906129
Free energy at 298.15 K (Hartree): -305.94784
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1575.811895962
Atomization energy at 298.15 K (kcal/mol): -1585.6135865421
Atomization enthalpy at 298.15 K (kcal/mol): -1595.097757568
Atomization free energy at 298.15 K (kcal/mol): -1464.725860219