Molecule SMILES: O=COCC1CC1C#N
Rotational constants A, B, C (GHz): 3.6204, 0.79311, 0.73816
Dipole moment mu (Debye): 3.2978
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1499.2674
Zero-point vibrational energy (Hartree): 0.123358
Internal energy at 0 K (Hartree): -437.904533
Internal energy at 298.15 K (Hartree): -437.895618
Enthalpy at 298.15 K (Hartree): -437.894674
Free energy at 298.15 K (Hartree): -437.939865
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1637.1527832391
Atomization energy at 298.15 K (kcal/mol): -1645.779149462
Atomization enthalpy at 298.15 K (kcal/mol): -1654.669069465
Atomization free energy at 298.15 K (kcal/mol): -1529.561345117