Molecule SMILES: CC(O)C(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.09676, 1.29805, 1.19278
Dipole moment mu (Debye): 1.4973
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1168.6649
Zero-point vibrational energy (Hartree): 0.144775
Internal energy at 0 K (Hartree): -476.227807
Internal energy at 298.15 K (Hartree): -476.21757
Enthalpy at 298.15 K (Hartree): -476.216626
Free energy at 298.15 K (Hartree): -476.262659
Heat capacity at 298.15 K (cal/mol K): 37.301
Atomization energy at 0 K (kcal/mol): -1702.9916550281
Atomization energy at 298.15 K (kcal/mol): -1712.564932332
Atomization enthalpy at 298.15 K (kcal/mol): -1722.640844345
Atomization free energy at 298.15 K (kcal/mol): -1581.472027142