Molecule SMILES: CC12CC1OCOC=N2
Rotational constants A, B, C (GHz): 2.77186, 1.66296, 1.22943
Dipole moment mu (Debye): 1.4292
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1039.8396
Zero-point vibrational energy (Hartree): 0.14841
Internal energy at 0 K (Hartree): -439.066347
Internal energy at 298.15 K (Hartree): -439.05847
Enthalpy at 298.15 K (Hartree): -439.057526
Free energy at 298.15 K (Hartree): -439.098636
Heat capacity at 298.15 K (cal/mol K): 30.619
Atomization energy at 0 K (kcal/mol): -1738.3499046511
Atomization energy at 298.15 K (kcal/mol): -1749.404730704
Atomization enthalpy at 298.15 K (kcal/mol): -1759.4806427171
Atomization free energy at 298.15 K (kcal/mol): -1615.47799487