Molecule SMILES: CC1C2OC(=N)CC12O
Rotational constants A, B, C (GHz): 2.48404, 1.51864, 1.24919
Dipole moment mu (Debye): 2.0495
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1070.7899
Zero-point vibrational energy (Hartree): 0.147288
Internal energy at 0 K (Hartree): -439.086036
Internal energy at 298.15 K (Hartree): -439.077639
Enthalpy at 298.15 K (Hartree): -439.076695
Free energy at 298.15 K (Hartree): -439.118797
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1750.704929352
Atomization energy at 298.15 K (kcal/mol): -1761.433450725
Atomization enthalpy at 298.15 K (kcal/mol): -1771.509362738
Atomization free energy at 298.15 K (kcal/mol): -1628.129203819