Molecule SMILES: O=C1OCC2CC3C1N23
Rotational constants A, B, C (GHz): 2.92781, 1.88026, 1.44519
Dipole moment mu (Debye): 3.9411
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 903.6278
Zero-point vibrational energy (Hartree): 0.127093
Internal energy at 0 K (Hartree): -437.878927
Internal energy at 298.15 K (Hartree): -437.872373
Enthalpy at 298.15 K (Hartree): -437.871429
Free energy at 298.15 K (Hartree): -437.909881
Heat capacity at 298.15 K (cal/mol K): 26.032
Atomization energy at 0 K (kcal/mol): -1621.084787785
Atomization energy at 298.15 K (kcal/mol): -1631.192702757
Atomization enthalpy at 298.15 K (kcal/mol): -1640.08262276
Atomization free energy at 298.15 K (kcal/mol): -1510.746115261