Molecule SMILES: N#CC1OCOC11CC1
Rotational constants A, B, C (GHz): 2.28708, 1.80111, 1.17591
Dipole moment mu (Debye): 3.039
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1033.9454
Zero-point vibrational energy (Hartree): 0.124559
Internal energy at 0 K (Hartree): -437.871491
Internal energy at 298.15 K (Hartree): -437.86366
Enthalpy at 298.15 K (Hartree): -437.862716
Free energy at 298.15 K (Hartree): -437.904532
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1616.418630861
Atomization energy at 298.15 K (kcal/mol): -1625.72521684
Atomization enthalpy at 298.15 K (kcal/mol): -1634.615136843
Atomization free energy at 298.15 K (kcal/mol): -1507.38956962