Molecule SMILES: O=CC1CN=C(O1)C#N
Rotational constants A, B, C (GHz): 3.26061, 1.21704, 0.99864
Dipole moment mu (Debye): 5.7565
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1131.7425
Zero-point vibrational energy (Hartree): 0.08879
Internal energy at 0 K (Hartree): -452.762129
Internal energy at 298.15 K (Hartree): -452.754302
Enthalpy at 298.15 K (Hartree): -452.753358
Free energy at 298.15 K (Hartree): -452.795579
Heat capacity at 298.15 K (cal/mol K): 26.967
Atomization energy at 0 K (kcal/mol): -1399.5314401731
Atomization energy at 298.15 K (kcal/mol): -1406.1742504471
Atomization enthalpy at 298.15 K (kcal/mol): -1413.2851824351
Atomization free energy at 298.15 K (kcal/mol): -1310.507365852