Molecule SMILES: CN=C1CCOCCO1
Rotational constants A, B, C (GHz): 3.33118, 1.16185, 0.92558
Dipole moment mu (Debye): 1.6219
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1293.1346
Zero-point vibrational energy (Hartree): 0.171335
Internal energy at 0 K (Hartree): -440.279757
Internal energy at 298.15 K (Hartree): -440.270697
Enthalpy at 298.15 K (Hartree): -440.269752
Free energy at 298.15 K (Hartree): -440.314152
Heat capacity at 298.15 K (cal/mol K): 33.016
Atomization energy at 0 K (kcal/mol): -1871.9239804271
Atomization energy at 298.15 K (kcal/mol): -1884.013568821
Atomization enthalpy at 298.15 K (kcal/mol): -1895.274845335
Atomization free energy at 298.15 K (kcal/mol): -1737.002642828