Molecule SMILES: CC(O)C(O)(CN)C#N
Rotational constants A, B, C (GHz): 2.08286, 1.2938, 1.2086
Dipole moment mu (Debye): 4.6677
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1186.937
Zero-point vibrational energy (Hartree): 0.156657
Internal energy at 0 K (Hartree): -456.340498
Internal energy at 298.15 K (Hartree): -456.329841
Enthalpy at 298.15 K (Hartree): -456.328897
Free energy at 298.15 K (Hartree): -456.375555
Heat capacity at 298.15 K (cal/mol K): 38.803
Atomization energy at 0 K (kcal/mol): -1761.4353332521
Atomization energy at 298.15 K (kcal/mol): -1771.63360952
Atomization enthalpy at 298.15 K (kcal/mol): -1782.302517538
Atomization free energy at 298.15 K (kcal/mol): -1633.306780578