Molecule SMILES: CC(C)C(C)CC#N
Rotational constants A, B, C (GHz): 3.77116, 1.11741, 0.91986
Dipole moment mu (Debye): 4.178
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.3114
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.3481
Electronic spatial extent r2 (Bohr^2): 1293.3689
Zero-point vibrational energy (Hartree): 0.187148
Internal energy at 0 K (Hartree): -329.158683
Internal energy at 298.15 K (Hartree): -329.1488
Enthalpy at 298.15 K (Hartree): -329.147855
Free energy at 298.15 K (Hartree): -329.193562
Heat capacity at 298.15 K (cal/mol K): 35.664
Atomization energy at 0 K (kcal/mol): -1972.806092321
Atomization energy at 298.15 K (kcal/mol): -1985.2684210611
Atomization enthalpy at 298.15 K (kcal/mol): -1997.123321089
Atomization free energy at 298.15 K (kcal/mol): -1834.456673055