Molecule SMILES: CC(CCC#N)CC#N
Rotational constants A, B, C (GHz): 5.5837, 0.58562, 0.55151
Dipole moment mu (Debye): 0.8871
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.3242
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.3444
Electronic spatial extent r2 (Bohr^2): 1903.8958
Zero-point vibrational energy (Hartree): 0.158272
Internal energy at 0 K (Hartree): -382.112746
Internal energy at 298.15 K (Hartree): -382.1026
Enthalpy at 298.15 K (Hartree): -382.101655
Free energy at 298.15 K (Hartree): -382.148953
Heat capacity at 298.15 K (cal/mol K): 35.294
Atomization energy at 0 K (kcal/mol): -1891.87060901
Atomization energy at 298.15 K (kcal/mol): -1902.3907973951
Atomization enthalpy at 298.15 K (kcal/mol): -1913.059077904
Atomization free energy at 298.15 K (kcal/mol): -1764.9757390301