Molecule SMILES: OCC12C(O)C1C1CN21
Rotational constants A, B, C (GHz): 2.62587, 1.47548, 1.16701
Dipole moment mu (Debye): 2.1776
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1091.9145
Zero-point vibrational energy (Hartree): 0.146877
Internal energy at 0 K (Hartree): -438.974195
Internal energy at 298.15 K (Hartree): -438.965772
Enthalpy at 298.15 K (Hartree): -438.964828
Free energy at 298.15 K (Hartree): -439.007077
Heat capacity at 298.15 K (cal/mol K): 32.505
Atomization energy at 0 K (kcal/mol): -1680.5236952831
Atomization energy at 298.15 K (kcal/mol): -1691.235901422
Atomization enthalpy at 298.15 K (kcal/mol): -1701.311813435
Atomization free energy at 298.15 K (kcal/mol): -1558.023898339