Molecule SMILES: CCC1CN(C)C1C#N
Rotational constants A, B, C (GHz): 2.36609, 1.24481, 0.92647
Dipole moment mu (Debye): 3.2206
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1346.3348
Zero-point vibrational energy (Hartree): 0.181881
Internal energy at 0 K (Hartree): -383.265783
Internal energy at 298.15 K (Hartree): -383.255897
Enthalpy at 298.15 K (Hartree): -383.254953
Free energy at 298.15 K (Hartree): -383.300807
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -1987.560083929
Atomization energy at 298.15 K (kcal/mol): -2000.0205301421
Atomization enthalpy at 298.15 K (kcal/mol): -2011.87543017
Atomization free energy at 298.15 K (kcal/mol): -1846.5519090301