Molecule SMILES: CC1OCC1OCC#N
Rotational constants A, B, C (GHz): 3.66449, 0.84814, 0.7444
Dipole moment mu (Debye): 3.6324
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1500.4517
Zero-point vibrational energy (Hartree): 0.145775
Internal energy at 0 K (Hartree): -439.061456
Internal energy at 298.15 K (Hartree): -439.052012
Enthalpy at 298.15 K (Hartree): -439.051068
Free energy at 298.15 K (Hartree): -439.097285
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1735.2807581321
Atomization energy at 298.15 K (kcal/mol): -1745.352277582
Atomization enthalpy at 298.15 K (kcal/mol): -1755.428189595
Atomization free energy at 298.15 K (kcal/mol): -1614.630230211