Molecule SMILES: OC1COC(C1)OC=N
Rotational constants A, B, C (GHz): 4.9821, 0.86968, 0.81953
Dipole moment mu (Debye): 2.7036
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1404.3535
Zero-point vibrational energy (Hartree): 0.147518
Internal energy at 0 K (Hartree): -476.223298
Internal energy at 298.15 K (Hartree): -476.214386
Enthalpy at 298.15 K (Hartree): -476.213442
Free energy at 298.15 K (Hartree): -476.258352
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1700.1622169471
Atomization energy at 298.15 K (kcal/mol): -1710.566943676
Atomization enthalpy at 298.15 K (kcal/mol): -1720.642855689
Atomization free energy at 298.15 K (kcal/mol): -1578.769345879