Molecule SMILES: CC(CC(O)CO)C#N
Rotational constants A, B, C (GHz): 2.15733, 0.90678, 0.85269
Dipole moment mu (Debye): 3.8403
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1508.1525
Zero-point vibrational energy (Hartree): 0.168758
Internal energy at 0 K (Hartree): -440.297362
Internal energy at 298.15 K (Hartree): -440.286657
Enthalpy at 298.15 K (Hartree): -440.285712
Free energy at 298.15 K (Hartree): -440.333726
Heat capacity at 298.15 K (cal/mol K): 37.99
Atomization energy at 0 K (kcal/mol): -1882.9712763721
Atomization energy at 298.15 K (kcal/mol): -1894.028612461
Atomization enthalpy at 298.15 K (kcal/mol): -1905.289888975
Atomization free energy at 298.15 K (kcal/mol): -1749.285503994