Molecule SMILES: N=COC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.24743, 1.25339, 1.14205
Dipole moment mu (Debye): 1.1008
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1070.449
Zero-point vibrational energy (Hartree): 0.124822
Internal energy at 0 K (Hartree): -437.809054
Internal energy at 298.15 K (Hartree): -437.801946
Enthalpy at 298.15 K (Hartree): -437.801002
Free energy at 298.15 K (Hartree): -437.841295
Heat capacity at 298.15 K (cal/mol K): 27.245
Atomization energy at 0 K (kcal/mol): -1577.238851428
Atomization energy at 298.15 K (kcal/mol): -1586.999126414
Atomization enthalpy at 298.15 K (kcal/mol): -1595.889046417
Atomization free energy at 298.15 K (kcal/mol): -1467.7077829871