Molecule SMILES: CC(O)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.71731, 1.81097, 1.41341
Dipole moment mu (Debye): 4.7354
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 941.0401
Zero-point vibrational energy (Hartree): 0.139114
Internal energy at 0 K (Hartree): -401.013005
Internal energy at 298.15 K (Hartree): -401.003652
Enthalpy at 298.15 K (Hartree): -401.002708
Free energy at 298.15 K (Hartree): -401.046243
Heat capacity at 298.15 K (cal/mol K): 34.24
Atomization energy at 0 K (kcal/mol): -1608.7253705211
Atomization energy at 298.15 K (kcal/mol): -1617.964813037
Atomization enthalpy at 298.15 K (kcal/mol): -1627.448356554
Atomization free energy at 298.15 K (kcal/mol): -1495.576085186