Molecule SMILES: CC(CO)C(C)CC#N
Rotational constants A, B, C (GHz): 2.83012, 0.82956, 0.67782
Dipole moment mu (Debye): 3.665
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1659.4539
Zero-point vibrational energy (Hartree): 0.192222
Internal energy at 0 K (Hartree): -404.366712
Internal energy at 298.15 K (Hartree): -404.355798
Enthalpy at 298.15 K (Hartree): -404.354854
Free energy at 298.15 K (Hartree): -404.403278
Heat capacity at 298.15 K (cal/mol K): 39.231
Atomization energy at 0 K (kcal/mol): -2062.8222583711
Atomization energy at 298.15 K (kcal/mol): -2075.526178076
Atomization enthalpy at 298.15 K (kcal/mol): -2087.974074109
Atomization free energy at 298.15 K (kcal/mol): -1916.148304711