Molecule SMILES: CNC(C)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.62464, 1.149, 0.98439
Dipole moment mu (Debye): 6.0519
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1264.012
Zero-point vibrational energy (Hartree): 0.145939
Internal energy at 0 K (Hartree): -398.143411
Internal energy at 298.15 K (Hartree): -398.13326
Enthalpy at 298.15 K (Hartree): -398.132316
Free energy at 298.15 K (Hartree): -398.178557
Heat capacity at 298.15 K (cal/mol K): 35.955
Atomization energy at 0 K (kcal/mol): -1762.5090011511
Atomization energy at 298.15 K (kcal/mol): -1772.1368717381
Atomization enthalpy at 298.15 K (kcal/mol): -1782.212783751
Atomization free energy at 298.15 K (kcal/mol): -1641.3257180891