Molecule SMILES: COC(N)=NC(C)C#C
Rotational constants A, B, C (GHz): 2.56092, 1.08593, 0.85694
Dipole moment mu (Debye): 1.3287
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1401.4122
Zero-point vibrational energy (Hartree): 0.156684
Internal energy at 0 K (Hartree): -419.182956
Internal energy at 298.15 K (Hartree): -419.1725
Enthalpy at 298.15 K (Hartree): -419.171556
Free energy at 298.15 K (Hartree): -419.218412
Heat capacity at 298.15 K (cal/mol K): 37.856
Atomization energy at 0 K (kcal/mol): -1799.252163137
Atomization energy at 298.15 K (kcal/mol): -1809.577196223
Atomization enthalpy at 298.15 K (kcal/mol): -1820.246104241
Atomization free energy at 298.15 K (kcal/mol): -1671.630010226