Molecule SMILES: CCC(C)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.37957, 1.07126, 0.94149
Dipole moment mu (Debye): 4.026
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.3073
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.3515
Electronic spatial extent r2 (Bohr^2): 1426.3667
Zero-point vibrational energy (Hartree): 0.215071
Internal energy at 0 K (Hartree): -368.445219
Internal energy at 298.15 K (Hartree): -368.433884
Enthalpy at 298.15 K (Hartree): -368.43294
Free energy at 298.15 K (Hartree): -368.481419
Heat capacity at 298.15 K (cal/mol K): 41.693
Atomization energy at 0 K (kcal/mol): -2248.4193402831
Atomization energy at 298.15 K (kcal/mol): -2262.6368116961
Atomization enthalpy at 298.15 K (kcal/mol): -2276.270699739
Atomization free energy at 298.15 K (kcal/mol): -2088.4007802291