Molecule SMILES: CC(C)(CCO)CC#N
Rotational constants A, B, C (GHz): 3.87744, 0.7346, 0.72203
Dipole moment mu (Debye): 4.0574
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1636.0334
Zero-point vibrational energy (Hartree): 0.191534
Internal energy at 0 K (Hartree): -404.368441
Internal energy at 298.15 K (Hartree): -404.3574
Enthalpy at 298.15 K (Hartree): -404.356456
Free energy at 298.15 K (Hartree): -404.404694
Heat capacity at 298.15 K (cal/mol K): 39.793
Atomization energy at 0 K (kcal/mol): -2063.9072214321
Atomization energy at 298.15 K (kcal/mol): -2076.5314474941
Atomization enthalpy at 298.15 K (kcal/mol): -2088.979343527
Atomization free energy at 298.15 K (kcal/mol): -1917.0368574551