Molecule SMILES: CC(C)C(N)(CN)C#N
Rotational constants A, B, C (GHz): 2.05055, 1.37707, 1.0306
Dipole moment mu (Debye): 4.6703
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1283.9637
Zero-point vibrational energy (Hartree): 0.193391
Internal energy at 0 K (Hartree): -400.534421
Internal energy at 298.15 K (Hartree): -400.52338
Enthalpy at 298.15 K (Hartree): -400.522436
Free energy at 298.15 K (Hartree): -400.569933
Heat capacity at 298.15 K (cal/mol K): 40.699
Atomization energy at 0 K (kcal/mol): -2007.186055413
Atomization energy at 298.15 K (kcal/mol): -2019.809653966
Atomization enthalpy at 298.15 K (kcal/mol): -2032.257549999
Atomization free energy at 298.15 K (kcal/mol): -1859.490517101