Molecule SMILES: C1CC2OC=NCC12
Rotational constants A, B, C (GHz): 3.56658, 2.27623, 1.69489
Dipole moment mu (Debye): 2.2815
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 798.2202
Zero-point vibrational energy (Hartree): 0.145183
Internal energy at 0 K (Hartree): -363.864295
Internal energy at 298.15 K (Hartree): -363.857783
Enthalpy at 298.15 K (Hartree): -363.856838
Free energy at 298.15 K (Hartree): -363.89513
Heat capacity at 298.15 K (cal/mol K): 25.252
Atomization energy at 0 K (kcal/mol): -1652.0843598941
Atomization energy at 298.15 K (kcal/mol): -1663.107182988
Atomization enthalpy at 298.15 K (kcal/mol): -1672.590098996
Atomization free energy at 298.15 K (kcal/mol): -1537.683194104