Molecule SMILES: OC(CCOC=N)C#N
Rotational constants A, B, C (GHz): 5.35792, 0.57111, 0.53018
Dipole moment mu (Debye): 3.8855
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1960.0381
Zero-point vibrational energy (Hartree): 0.133984
Internal energy at 0 K (Hartree): -455.141447
Internal energy at 298.15 K (Hartree): -455.131259
Enthalpy at 298.15 K (Hartree): -455.130315
Free energy at 298.15 K (Hartree): -455.178843
Heat capacity at 298.15 K (cal/mol K): 34.026
Atomization energy at 0 K (kcal/mol): -1636.8716592071
Atomization energy at 298.15 K (kcal/mol): -1645.587131708
Atomization enthalpy at 298.15 K (kcal/mol): -1655.070047716
Atomization free energy at 298.15 K (kcal/mol): -1523.581811856