Molecule SMILES: OC1C2CC11N=COC21
Rotational constants A, B, C (GHz): 3.20862, 1.66137, 1.50019
Dipole moment mu (Debye): 0.7093
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 907.302
Zero-point vibrational energy (Hartree): 0.126059
Internal energy at 0 K (Hartree): -437.800283
Internal energy at 298.15 K (Hartree): -437.793712
Enthalpy at 298.15 K (Hartree): -437.792767
Free energy at 298.15 K (Hartree): -437.830878
Heat capacity at 298.15 K (cal/mol K): 27.058
Atomization energy at 0 K (kcal/mol): -1571.734969989
Atomization energy at 298.15 K (kcal/mol): -1581.832217308
Atomization enthalpy at 298.15 K (kcal/mol): -1590.721509802
Atomization free energy at 298.15 K (kcal/mol): -1461.1710217341