Molecule SMILES: CCC(C)(C)C(N)C#N
Rotational constants A, B, C (GHz): 2.64138, 1.08761, 0.94882
Dipole moment mu (Debye): 2.8336
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1370.5015
Zero-point vibrational energy (Hartree): 0.20409
Internal energy at 0 K (Hartree): -384.490199
Internal energy at 298.15 K (Hartree): -384.479056
Enthalpy at 298.15 K (Hartree): -384.478112
Free energy at 298.15 K (Hartree): -384.525932
Heat capacity at 298.15 K (cal/mol K): 41.224
Atomization energy at 0 K (kcal/mol): -2128.0405237591
Atomization energy at 298.15 K (kcal/mol): -2141.4892966471
Atomization enthalpy at 298.15 K (kcal/mol): -2154.530188685
Atomization free energy at 298.15 K (kcal/mol): -1974.1062909691