Molecule SMILES: CCC(C)C(C)C#N
Rotational constants A, B, C (GHz): 3.38399, 1.23194, 0.96462
Dipole moment mu (Debye): 4.0584
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.3104
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.3489
Electronic spatial extent r2 (Bohr^2): 1254.2468
Zero-point vibrational energy (Hartree): 0.187411
Internal energy at 0 K (Hartree): -329.158611
Internal energy at 298.15 K (Hartree): -329.148722
Enthalpy at 298.15 K (Hartree): -329.147778
Free energy at 298.15 K (Hartree): -329.193251
Heat capacity at 298.15 K (cal/mol K): 35.662
Atomization energy at 0 K (kcal/mol): -1972.7609116731
Atomization energy at 298.15 K (kcal/mol): -1985.2194753591
Atomization enthalpy at 298.15 K (kcal/mol): -1997.075002896
Atomization free energy at 298.15 K (kcal/mol): -1834.261517756