Molecule SMILES: CC(OC(=N)C#N)C=O
Rotational constants A, B, C (GHz): 3.765, 0.84326, 0.75731
Dipole moment mu (Debye): 1.7374
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1447.387
Zero-point vibrational energy (Hartree): 0.109631
Internal energy at 0 K (Hartree): -453.961502
Internal energy at 298.15 K (Hartree): -453.952031
Enthalpy at 298.15 K (Hartree): -453.951086
Free energy at 298.15 K (Hartree): -453.99696
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -1524.297172116
Atomization energy at 298.15 K (kcal/mol): -1531.685463082
Atomization enthalpy at 298.15 K (kcal/mol): -1539.981759571
Atomization free energy at 298.15 K (kcal/mol): -1423.162174095