Molecule SMILES: OCC1(O)CC2(CN2)C1
Rotational constants A, B, C (GHz): 3.27404, 1.08272, 0.97285
Dipole moment mu (Debye): 1.9151
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1276.9392
Zero-point vibrational energy (Hartree): 0.170046
Internal energy at 0 K (Hartree): -440.238582
Internal energy at 298.15 K (Hartree): -440.229483
Enthalpy at 298.15 K (Hartree): -440.228539
Free energy at 298.15 K (Hartree): -440.272303
Heat capacity at 298.15 K (cal/mol K): 35.195
Atomization energy at 0 K (kcal/mol): -1846.0862973521
Atomization energy at 298.15 K (kcal/mol): -1858.1514128951
Atomization enthalpy at 298.15 K (kcal/mol): -1869.413316918
Atomization free energy at 298.15 K (kcal/mol): -1710.742018687