Molecule SMILES: C(C(CO)(C#N)C#N)O
Rotational constants A, B, C (GHz): 1.86728, 1.46363, 1.20714
Dipole moment mu (Debye): 6.8801
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.3012
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1114.8038
Zero-point vibrational energy (Hartree): 0.109737
Internal energy at 0 K (Hartree): -453.939315
Internal energy at 298.15 K (Hartree): -453.929063
Enthalpy at 298.15 K (Hartree): -453.928119
Free energy at 298.15 K (Hartree): -453.974749
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -1510.3746299331
Atomization energy at 298.15 K (kcal/mol): -1517.27283637
Atomization enthalpy at 298.15 K (kcal/mol): -1525.569760368
Atomization free energy at 298.15 K (kcal/mol): -1409.224571696