Molecule SMILES: CCC(C)(CC)CC#N
Rotational constants A, B, C (GHz): 2.34063, 1.09865, 0.92473
Dipole moment mu (Debye): 4.0113
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.3089
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1414.9504
Zero-point vibrational energy (Hartree): 0.215568
Internal energy at 0 K (Hartree): -368.445858
Internal energy at 298.15 K (Hartree): -368.434787
Enthalpy at 298.15 K (Hartree): -368.433842
Free energy at 298.15 K (Hartree): -368.481741
Heat capacity at 298.15 K (cal/mol K): 40.896
Atomization energy at 0 K (kcal/mol): -2248.820318534
Atomization energy at 298.15 K (kcal/mol): -2263.2034523231
Atomization enthalpy at 298.15 K (kcal/mol): -2276.836712857
Atomization free energy at 298.15 K (kcal/mol): -2088.6028381271