Molecule SMILES: C1CC(=O)OC=NC1
Rotational constants A, B, C (GHz): 3.59461, 1.97879, 1.36173
Dipole moment mu (Debye): 2.9835
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 869.3243
Zero-point vibrational energy (Hartree): 0.120327
Internal energy at 0 K (Hartree): -399.837357
Internal energy at 298.15 K (Hartree): -399.830395
Enthalpy at 298.15 K (Hartree): -399.829451
Free energy at 298.15 K (Hartree): -399.868979
Heat capacity at 298.15 K (cal/mol K): 25.54
Atomization energy at 0 K (kcal/mol): -1498.8472896031
Atomization energy at 298.15 K (kcal/mol): -1507.8100006501
Atomization enthalpy at 298.15 K (kcal/mol): -1516.107552157
Atomization free energy at 298.15 K (kcal/mol): -1398.054911496