Molecule SMILES: CCOC=NC(C)C#N
Rotational constants A, B, C (GHz): 2.80194, 0.80111, 0.70885
Dipole moment mu (Debye): 2.1259
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1675.4494
Zero-point vibrational energy (Hartree): 0.156865
Internal energy at 0 K (Hartree): -419.222886
Internal energy at 298.15 K (Hartree): -419.212451
Enthalpy at 298.15 K (Hartree): -419.211507
Free energy at 298.15 K (Hartree): -419.259752
Heat capacity at 298.15 K (cal/mol K): 35.908
Atomization energy at 0 K (kcal/mol): -1824.3085975071
Atomization energy at 298.15 K (kcal/mol): -1834.646808282
Atomization enthalpy at 298.15 K (kcal/mol): -1845.3157163
Atomization free energy at 298.15 K (kcal/mol): -1697.571232286