Molecule SMILES: CC12OC3C1OC(=N)C23
Rotational constants A, B, C (GHz): 3.16593, 1.56459, 1.41661
Dipole moment mu (Debye): 1.6005
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 957.7055
Zero-point vibrational energy (Hartree): 0.124474
Internal energy at 0 K (Hartree): -437.837623
Internal energy at 298.15 K (Hartree): -437.830579
Enthalpy at 298.15 K (Hartree): -437.829634
Free energy at 298.15 K (Hartree): -437.868923
Heat capacity at 298.15 K (cal/mol K): 28.036
Atomization energy at 0 K (kcal/mol): -1595.1661560491
Atomization energy at 298.15 K (kcal/mol): -1604.9665916111
Atomization enthalpy at 298.15 K (kcal/mol): -1613.855884105
Atomization free energy at 298.15 K (kcal/mol): -1485.0446016391