Molecule SMILES: COCC(C)(O)C#N
Rotational constants A, B, C (GHz): 3.65282, 1.23027, 1.14169
Dipole moment mu (Debye): 5.056
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1111.2231
Zero-point vibrational energy (Hartree): 0.139434
Internal energy at 0 K (Hartree): -400.998676
Internal energy at 298.15 K (Hartree): -400.989291
Enthalpy at 298.15 K (Hartree): -400.988346
Free energy at 298.15 K (Hartree): -401.032626
Heat capacity at 298.15 K (cal/mol K): 33.061
Atomization energy at 0 K (kcal/mol): -1599.73379406
Atomization energy at 298.15 K (kcal/mol): -1608.9531562881
Atomization enthalpy at 298.15 K (kcal/mol): -1618.436072296
Atomization free energy at 298.15 K (kcal/mol): -1487.031295133