Molecule SMILES: CCC(C)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.13745, 1.29207, 0.93697
Dipole moment mu (Debye): 4.9739
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1337.0716
Zero-point vibrational energy (Hartree): 0.181821
Internal energy at 0 K (Hartree): -383.262681
Internal energy at 298.15 K (Hartree): -383.252693
Enthalpy at 298.15 K (Hartree): -383.251749
Free energy at 298.15 K (Hartree): -383.297725
Heat capacity at 298.15 K (cal/mol K): 36.768
Atomization energy at 0 K (kcal/mol): -1985.613551011
Atomization energy at 298.15 K (kcal/mol): -1998.0099913061
Atomization enthalpy at 298.15 K (kcal/mol): -2009.864891334
Atomization free energy at 298.15 K (kcal/mol): -1844.6179262921