Molecule SMILES: OCC12NC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.7051, 1.63813, 1.21815
Dipole moment mu (Debye): 3.0067
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1012.5554
Zero-point vibrational energy (Hartree): 0.124113
Internal energy at 0 K (Hartree): -437.818044
Internal energy at 298.15 K (Hartree): -437.81015
Enthalpy at 298.15 K (Hartree): -437.809205
Free energy at 298.15 K (Hartree): -437.850876
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -1582.880157338
Atomization energy at 298.15 K (kcal/mol): -1592.14721025
Atomization enthalpy at 298.15 K (kcal/mol): -1601.036502744
Atomization free energy at 298.15 K (kcal/mol): -1473.719946716