Molecule SMILES: CCC(CC(C)C)C#N
Rotational constants A, B, C (GHz): 2.48472, 0.85679, 0.76312
Dipole moment mu (Debye): 3.7524
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.3088
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.3446
Electronic spatial extent r2 (Bohr^2): 1682.6859
Zero-point vibrational energy (Hartree): 0.215447
Internal energy at 0 K (Hartree): -368.450528
Internal energy at 298.15 K (Hartree): -368.439192
Enthalpy at 298.15 K (Hartree): -368.438248
Free energy at 298.15 K (Hartree): -368.487652
Heat capacity at 298.15 K (cal/mol K): 40.62
Atomization energy at 0 K (kcal/mol): -2251.7507855641
Atomization energy at 298.15 K (kcal/mol): -2265.9676294681
Atomization enthalpy at 298.15 K (kcal/mol): -2279.601517511
Atomization free energy at 298.15 K (kcal/mol): -2092.3120438261