Molecule SMILES: CC(O)(CO)C#N
Rotational constants A, B, C (GHz): 4.17631, 1.89972, 1.77896
Dipole moment mu (Debye): 4.8329
Isotropic polarizability alpha (Bohr^3): 53.77
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 757.2099
Zero-point vibrational energy (Hartree): 0.111582
Internal energy at 0 K (Hartree): -361.71821
Internal energy at 298.15 K (Hartree): -361.710311
Enthalpy at 298.15 K (Hartree): -361.709367
Free energy at 298.15 K (Hartree): -361.749815
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1327.929525728
Atomization energy at 298.15 K (kcal/mol): -1335.415080589
Atomization enthalpy at 298.15 K (kcal/mol): -1343.1202636
Atomization free energy at 298.15 K (kcal/mol): -1236.253598373