Molecule SMILES: C(C(CO)(CO)C#N)O
Rotational constants A, B, C (GHz): 1.8363, 1.44633, 1.07222
Dipole moment mu (Debye): 5.9748
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1193.2785
Zero-point vibrational energy (Hartree): 0.145746
Internal energy at 0 K (Hartree): -476.210346
Internal energy at 298.15 K (Hartree): -476.199925
Enthalpy at 298.15 K (Hartree): -476.198981
Free energy at 298.15 K (Hartree): -476.245921
Heat capacity at 298.15 K (cal/mol K): 36.762
Atomization energy at 0 K (kcal/mol): -1692.0347203791
Atomization energy at 298.15 K (kcal/mol): -1701.492536027
Atomization enthalpy at 298.15 K (kcal/mol): -1711.56844804
Atomization free energy at 298.15 K (kcal/mol): -1570.9687815