Molecule SMILES: O=C1OCC2C3CN2C13
Rotational constants A, B, C (GHz): 3.26988, 1.74038, 1.31675
Dipole moment mu (Debye): 4.7183
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 942.1316
Zero-point vibrational energy (Hartree): 0.127269
Internal energy at 0 K (Hartree): -437.845558
Internal energy at 298.15 K (Hartree): -437.839159
Enthalpy at 298.15 K (Hartree): -437.838215
Free energy at 298.15 K (Hartree): -437.876418
Heat capacity at 298.15 K (cal/mol K): 25.477
Atomization energy at 0 K (kcal/mol): -1600.1454399641
Atomization energy at 298.15 K (kcal/mol): -1610.350618831
Atomization enthalpy at 298.15 K (kcal/mol): -1619.240538834
Atomization free energy at 298.15 K (kcal/mol): -1489.747781594