Molecule SMILES: CCC(C)(C#N)C(C)C
Rotational constants A, B, C (GHz): 1.96895, 1.34442, 1.01482
Dipole moment mu (Debye): 3.8823
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.3065
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.3503
Electronic spatial extent r2 (Bohr^2): 1347.4783
Zero-point vibrational energy (Hartree): 0.215172
Internal energy at 0 K (Hartree): -368.445682
Internal energy at 298.15 K (Hartree): -368.43439
Enthalpy at 298.15 K (Hartree): -368.433446
Free energy at 298.15 K (Hartree): -368.48156
Heat capacity at 298.15 K (cal/mol K): 41.687
Atomization energy at 0 K (kcal/mol): -2248.70987695
Atomization energy at 298.15 K (kcal/mol): -2262.9543312501
Atomization enthalpy at 298.15 K (kcal/mol): -2276.588219293
Atomization free energy at 298.15 K (kcal/mol): -2088.4892589981