Molecule SMILES: CC(=O)OC=NCC#N
Rotational constants A, B, C (GHz): 3.94105, 0.78472, 0.65972
Dipole moment mu (Debye): 3.7892
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1612.3646
Zero-point vibrational energy (Hartree): 0.109828
Internal energy at 0 K (Hartree): -453.988698
Internal energy at 298.15 K (Hartree): -453.979095
Enthalpy at 298.15 K (Hartree): -453.978151
Free energy at 298.15 K (Hartree): -454.024842
Heat capacity at 298.15 K (cal/mol K): 31.943
Atomization energy at 0 K (kcal/mol): -1541.36290688
Atomization energy at 298.15 K (kcal/mol): -1548.668366658
Atomization enthalpy at 298.15 K (kcal/mol): -1556.965290656
Atomization free energy at 298.15 K (kcal/mol): -1440.658380033