Molecule SMILES: OCC1(O)CC2CN2C1
Rotational constants A, B, C (GHz): 2.89208, 1.2917, 1.17515
Dipole moment mu (Debye): 1.8337
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1133.0677
Zero-point vibrational energy (Hartree): 0.171569
Internal energy at 0 K (Hartree): -440.256821
Internal energy at 298.15 K (Hartree): -440.248313
Enthalpy at 298.15 K (Hartree): -440.247369
Free energy at 298.15 K (Hartree): -440.289614
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1857.5314340031
Atomization energy at 298.15 K (kcal/mol): -1869.967407365
Atomization enthalpy at 298.15 K (kcal/mol): -1881.229311388
Atomization free energy at 298.15 K (kcal/mol): -1721.604826986