Molecule SMILES: CC(C)(C)COCC#N
Rotational constants A, B, C (GHz): 3.68492, 0.70613, 0.68795
Dipole moment mu (Debye): 4.3988
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1738.3913
Zero-point vibrational energy (Hartree): 0.19078
Internal energy at 0 K (Hartree): -404.360603
Internal energy at 298.15 K (Hartree): -404.349578
Enthalpy at 298.15 K (Hartree): -404.348634
Free energy at 298.15 K (Hartree): -404.397269
Heat capacity at 298.15 K (cal/mol K): 39.326
Atomization energy at 0 K (kcal/mol): -2058.9888058901
Atomization energy at 298.15 K (kcal/mol): -2071.6230720961
Atomization enthalpy at 298.15 K (kcal/mol): -2084.070968129
Atomization free energy at 298.15 K (kcal/mol): -1912.3776031301