Molecule SMILES: COCC(CO)C#N
Rotational constants A, B, C (GHz): 3.52015, 1.13507, 0.90291
Dipole moment mu (Debye): 4.0326
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1265.074
Zero-point vibrational energy (Hartree): 0.140469
Internal energy at 0 K (Hartree): -400.993795
Internal energy at 298.15 K (Hartree): -400.984372
Enthalpy at 298.15 K (Hartree): -400.983428
Free energy at 298.15 K (Hartree): -401.028625
Heat capacity at 298.15 K (cal/mol K): 31.885
Atomization energy at 0 K (kcal/mol): -1596.670922631
Atomization energy at 298.15 K (kcal/mol): -1605.8664395171
Atomization enthalpy at 298.15 K (kcal/mol): -1615.349983034
Atomization free energy at 298.15 K (kcal/mol): -1484.520631624