Molecule SMILES: CC(C)(C#N)C1(C)CN1
Rotational constants A, B, C (GHz): 2.0776, 1.59089, 1.22919
Dipole moment mu (Debye): 3.5297
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1142.8248
Zero-point vibrational energy (Hartree): 0.180916
Internal energy at 0 K (Hartree): -383.268935
Internal energy at 298.15 K (Hartree): -383.25881
Enthalpy at 298.15 K (Hartree): -383.257866
Free energy at 298.15 K (Hartree): -383.30359
Heat capacity at 298.15 K (cal/mol K): 37.938
Atomization energy at 0 K (kcal/mol): -1989.537992297
Atomization energy at 298.15 K (kcal/mol): -2001.848463859
Atomization enthalpy at 298.15 K (kcal/mol): -2013.703363887
Atomization free energy at 298.15 K (kcal/mol): -1848.298266577