Molecule SMILES: OC1CC23CC12OC=N3
Rotational constants A, B, C (GHz): 3.48838, 1.56351, 1.42175
Dipole moment mu (Debye): 1.5874
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 931.2269
Zero-point vibrational energy (Hartree): 0.125136
Internal energy at 0 K (Hartree): -437.833975
Internal energy at 298.15 K (Hartree): -437.826932
Enthalpy at 298.15 K (Hartree): -437.825987
Free energy at 298.15 K (Hartree): -437.865169
Heat capacity at 298.15 K (cal/mol K): 28.186
Atomization energy at 0 K (kcal/mol): -1592.8770032171
Atomization energy at 298.15 K (kcal/mol): -1602.6780662881
Atomization enthalpy at 298.15 K (kcal/mol): -1611.567358782
Atomization free energy at 298.15 K (kcal/mol): -1482.688932853