Molecule SMILES: CC1OC=NC11CCC1
Rotational constants A, B, C (GHz): 2.75368, 1.51897, 1.19965
Dipole moment mu (Debye): 1.5999
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1103.8717
Zero-point vibrational energy (Hartree): 0.172111
Internal energy at 0 K (Hartree): -403.161791
Internal energy at 298.15 K (Hartree): -403.153581
Enthalpy at 298.15 K (Hartree): -403.152637
Free energy at 298.15 K (Hartree): -403.194915
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -1934.575106496
Atomization energy at 298.15 K (kcal/mol): -1947.198705049
Atomization enthalpy at 298.15 K (kcal/mol): -1958.460609072
Atomization free energy at 298.15 K (kcal/mol): -1799.11222863