Molecule SMILES: OCC1C(C=O)C2CN12
Rotational constants A, B, C (GHz): 2.20555, 1.561, 1.1054
Dipole moment mu (Debye): 3.311
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1120.9501
Zero-point vibrational energy (Hartree): 0.146763
Internal energy at 0 K (Hartree): -439.031542
Internal energy at 298.15 K (Hartree): -439.022848
Enthalpy at 298.15 K (Hartree): -439.021903
Free energy at 298.15 K (Hartree): -439.065654
Heat capacity at 298.15 K (cal/mol K): 31.739
Atomization energy at 0 K (kcal/mol): -1716.5094539061
Atomization energy at 298.15 K (kcal/mol): -1727.0516051061
Atomization enthalpy at 298.15 K (kcal/mol): -1737.12688961
Atomization free energy at 298.15 K (kcal/mol): -1594.7814930321