Molecule SMILES: COC(C)(CO)CC#N
Rotational constants A, B, C (GHz): 2.12994, 1.21741, 1.04401
Dipole moment mu (Debye): 3.9528
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1268.3649
Zero-point vibrational energy (Hartree): 0.168199
Internal energy at 0 K (Hartree): -440.289676
Internal energy at 298.15 K (Hartree): -440.279199
Enthalpy at 298.15 K (Hartree): -440.278254
Free energy at 298.15 K (Hartree): -440.325057
Heat capacity at 298.15 K (cal/mol K): 37.788
Atomization energy at 0 K (kcal/mol): -1878.1482421981
Atomization energy at 298.15 K (kcal/mol): -1889.348650339
Atomization enthalpy at 298.15 K (kcal/mol): -1900.609926853
Atomization free energy at 298.15 K (kcal/mol): -1743.8456284731