Molecule SMILES: CC(C)C(C#N)C(C)C
Rotational constants A, B, C (GHz): 1.88039, 1.30713, 0.94353
Dipole moment mu (Debye): 3.9049
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.3074
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3447
Electronic spatial extent r2 (Bohr^2): 1407.923
Zero-point vibrational energy (Hartree): 0.215313
Internal energy at 0 K (Hartree): -368.449105
Internal energy at 298.15 K (Hartree): -368.437903
Enthalpy at 298.15 K (Hartree): -368.436959
Free energy at 298.15 K (Hartree): -368.485027
Heat capacity at 298.15 K (cal/mol K): 41.172
Atomization energy at 0 K (kcal/mol): -2250.857840257
Atomization energy at 298.15 K (kcal/mol): -2265.1587703671
Atomization enthalpy at 298.15 K (kcal/mol): -2278.79265841
Atomization free energy at 298.15 K (kcal/mol): -2090.6648327011