Molecule SMILES: C1C2(CO1)C3(N2)COC3
Rotational constants A, B, C (GHz): 3.62468, 1.09523, 1.06625
Dipole moment mu (Debye): 1.4172
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1188.9416
Zero-point vibrational energy (Hartree): 0.147409
Internal energy at 0 K (Hartree): -438.999657
Internal energy at 298.15 K (Hartree): -438.991615
Enthalpy at 298.15 K (Hartree): -438.990671
Free energy at 298.15 K (Hartree): -439.032853
Heat capacity at 298.15 K (cal/mol K): 29.745
Atomization energy at 0 K (kcal/mol): -1696.5013294411
Atomization energy at 298.15 K (kcal/mol): -1707.4526165091
Atomization enthalpy at 298.15 K (kcal/mol): -1717.528528522
Atomization free energy at 298.15 K (kcal/mol): -1574.198570323