Molecule SMILES: COCC(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.53446, 0.96157, 0.8228
Dipole moment mu (Debye): 3.3596
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1498.1267
Zero-point vibrational energy (Hartree): 0.168163
Internal energy at 0 K (Hartree): -440.289398
Internal energy at 298.15 K (Hartree): -440.278591
Enthalpy at 298.15 K (Hartree): -440.277647
Free energy at 298.15 K (Hartree): -440.325951
Heat capacity at 298.15 K (cal/mol K): 37.509
Atomization energy at 0 K (kcal/mol): -1877.9737946961
Atomization energy at 298.15 K (kcal/mol): -1888.9671248671
Atomization enthalpy at 298.15 K (kcal/mol): -1900.22902889
Atomization free energy at 298.15 K (kcal/mol): -1744.406621519