Molecule SMILES: CCC(CC#N)C(C)C
Rotational constants A, B, C (GHz): 2.04406, 1.08185, 0.8864
Dipole moment mu (Debye): 4.0443
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.3019
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1480.5705
Zero-point vibrational energy (Hartree): 0.21585
Internal energy at 0 K (Hartree): -368.443183
Internal energy at 298.15 K (Hartree): -368.432069
Enthalpy at 298.15 K (Hartree): -368.431125
Free energy at 298.15 K (Hartree): -368.479507
Heat capacity at 298.15 K (cal/mol K): 40.512
Atomization energy at 0 K (kcal/mol): -2247.141731959
Atomization energy at 298.15 K (kcal/mol): -2261.4978828611
Atomization enthalpy at 298.15 K (kcal/mol): -2275.131770904
Atomization free energy at 298.15 K (kcal/mol): -2087.2009830211