Molecule SMILES: CC12COC1C(=N)N2
Rotational constants A, B, C (GHz): 3.48298, 2.03903, 1.55745
Dipole moment mu (Debye): 4.2406
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 846.0524
Zero-point vibrational energy (Hartree): 0.13078
Internal energy at 0 K (Hartree): -379.887032
Internal energy at 298.15 K (Hartree): -379.879804
Enthalpy at 298.15 K (Hartree): -379.87886
Free energy at 298.15 K (Hartree): -379.918203
Heat capacity at 298.15 K (cal/mol K): 27.69
Atomization energy at 0 K (kcal/mol): -1517.747860683
Atomization energy at 298.15 K (kcal/mol): -1527.43220708
Atomization enthalpy at 298.15 K (kcal/mol): -1536.322754592
Atomization free energy at 298.15 K (kcal/mol): -1409.934911884