Molecule SMILES: CC(OC=N)C(=O)C#N
Rotational constants A, B, C (GHz): 3.35049, 0.98473, 0.8228
Dipole moment mu (Debye): 2.5804
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.1027
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1344.6902
Zero-point vibrational energy (Hartree): 0.109595
Internal energy at 0 K (Hartree): -453.953462
Internal energy at 298.15 K (Hartree): -453.943877
Enthalpy at 298.15 K (Hartree): -453.942933
Free energy at 298.15 K (Hartree): -453.988953
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1519.251999756
Atomization energy at 298.15 K (kcal/mol): -1526.5687546961
Atomization enthalpy at 298.15 K (kcal/mol): -1534.865678694
Atomization free energy at 298.15 K (kcal/mol): -1418.137709532