Molecule SMILES: O=CC12CC(C1)OC=N2
Rotational constants A, B, C (GHz): 3.75585, 1.44903, 1.24385
Dipole moment mu (Debye): 2.2833
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 986.1848
Zero-point vibrational energy (Hartree): 0.125394
Internal energy at 0 K (Hartree): -437.887231
Internal energy at 298.15 K (Hartree): -437.880102
Enthalpy at 298.15 K (Hartree): -437.879158
Free energy at 298.15 K (Hartree): -437.919235
Heat capacity at 298.15 K (cal/mol K): 27.431
Atomization energy at 0 K (kcal/mol): -1626.2956225211
Atomization energy at 298.15 K (kcal/mol): -1636.0427198181
Atomization enthalpy at 298.15 K (kcal/mol): -1644.932639821
Atomization free energy at 298.15 K (kcal/mol): -1516.615834447