Molecule SMILES: OCC1OC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.35607, 1.49567, 0.96244
Dipole moment mu (Debye): 1.4284
Isotropic polarizability alpha (Bohr^3): 59.85
HOMO energy (Hartree): -0.2925
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1140.2724
Zero-point vibrational energy (Hartree): 0.101033
Internal energy at 0 K (Hartree): -511.013085
Internal energy at 298.15 K (Hartree): -511.005196
Enthalpy at 298.15 K (Hartree): -511.004252
Free energy at 298.15 K (Hartree): -511.04631
Heat capacity at 298.15 K (cal/mol K): 28.295
Atomization energy at 0 K (kcal/mol): -1432.2610545951
Atomization energy at 298.15 K (kcal/mol): -1439.752884546
Atomization enthalpy at 298.15 K (kcal/mol): -1447.456812539
Atomization free energy at 298.15 K (kcal/mol): -1336.206369438