Molecule SMILES: CC(CC#N)OC(C)=N
Rotational constants A, B, C (GHz): 2.11474, 1.16319, 0.86355
Dipole moment mu (Debye): 3.6291
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1395.6012
Zero-point vibrational energy (Hartree): 0.157251
Internal energy at 0 K (Hartree): -419.244183
Internal energy at 298.15 K (Hartree): -419.233943
Enthalpy at 298.15 K (Hartree): -419.232999
Free energy at 298.15 K (Hartree): -419.280254
Heat capacity at 298.15 K (cal/mol K): 35.949
Atomization energy at 0 K (kcal/mol): -1837.6726566801
Atomization energy at 298.15 K (kcal/mol): -1848.1332317101
Atomization enthalpy at 298.15 K (kcal/mol): -1858.8021397281
Atomization free energy at 298.15 K (kcal/mol): -1710.4364218041