Molecule SMILES: C1CC(=O)COC=NC1
Rotational constants A, B, C (GHz): 2.40122, 1.68457, 1.15167
Dipole moment mu (Debye): 1.4871
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1069.3886
Zero-point vibrational energy (Hartree): 0.148779
Internal energy at 0 K (Hartree): -439.095123
Internal energy at 298.15 K (Hartree): -439.08702
Enthalpy at 298.15 K (Hartree): -439.086076
Free energy at 298.15 K (Hartree): -439.128114
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1756.407103635
Atomization energy at 298.15 K (kcal/mol): -1767.3201126541
Atomization enthalpy at 298.15 K (kcal/mol): -1777.396024667
Atomization free energy at 298.15 K (kcal/mol): -1633.9757051721