Molecule SMILES: CCC(CC)C(C)C#N
Rotational constants A, B, C (GHz): 1.86973, 1.21711, 0.82573
Dipole moment mu (Debye): 4.0437
Isotropic polarizability alpha (Bohr^3): 89.44
HOMO energy (Hartree): -0.3075
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.3441
Electronic spatial extent r2 (Bohr^2): 1499.1704
Zero-point vibrational energy (Hartree): 0.216124
Internal energy at 0 K (Hartree): -368.444357
Internal energy at 298.15 K (Hartree): -368.433209
Enthalpy at 298.15 K (Hartree): -368.432265
Free energy at 298.15 K (Hartree): -368.480803
Heat capacity at 298.15 K (cal/mol K): 40.456
Atomization energy at 0 K (kcal/mol): -2247.8784275251
Atomization energy at 298.15 K (kcal/mol): -2262.2132431211
Atomization enthalpy at 298.15 K (kcal/mol): -2275.847131164
Atomization free energy at 298.15 K (kcal/mol): -2088.0142346851