Molecule SMILES: N=C1OCC2C3OC1C23
Rotational constants A, B, C (GHz): 3.13489, 1.83458, 1.42509
Dipole moment mu (Debye): 3.7754
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 907.4433
Zero-point vibrational energy (Hartree): 0.127012
Internal energy at 0 K (Hartree): -437.850031
Internal energy at 298.15 K (Hartree): -437.843514
Enthalpy at 298.15 K (Hartree): -437.84257
Free energy at 298.15 K (Hartree): -437.88091
Heat capacity at 298.15 K (cal/mol K): 26.206
Atomization energy at 0 K (kcal/mol): -1602.952287721
Atomization energy at 298.15 K (kcal/mol): -1613.0834205261
Atomization enthalpy at 298.15 K (kcal/mol): -1621.973340529
Atomization free energy at 298.15 K (kcal/mol): -1492.566552022