Molecule SMILES: CC(O)C(O)C(O)C#N
Rotational constants A, B, C (GHz): 1.77604, 1.6356, 1.16115
Dipole moment mu (Debye): 1.8462
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1137.3145
Zero-point vibrational energy (Hartree): 0.146072
Internal energy at 0 K (Hartree): -476.225655
Internal energy at 298.15 K (Hartree): -476.215957
Enthalpy at 298.15 K (Hartree): -476.215013
Free energy at 298.15 K (Hartree): -476.260043
Heat capacity at 298.15 K (cal/mol K): 35.884
Atomization energy at 0 K (kcal/mol): -1701.6412556601
Atomization energy at 298.15 K (kcal/mol): -1711.552760315
Atomization enthalpy at 298.15 K (kcal/mol): -1721.628672328
Atomization free energy at 298.15 K (kcal/mol): -1579.830463598