Molecule SMILES: OCC1C(O)CC2CN12
Rotational constants A, B, C (GHz): 2.45664, 1.62865, 1.3254
Dipole moment mu (Debye): 4.0817
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1046.105
Zero-point vibrational energy (Hartree): 0.172573
Internal energy at 0 K (Hartree): -440.256988
Internal energy at 298.15 K (Hartree): -440.248692
Enthalpy at 298.15 K (Hartree): -440.247747
Free energy at 298.15 K (Hartree): -440.289424
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1857.6362280061
Atomization energy at 298.15 K (kcal/mol): -1870.205233276
Atomization enthalpy at 298.15 K (kcal/mol): -1881.46650979
Atomization free energy at 298.15 K (kcal/mol): -1721.485600276