Molecule SMILES: CCN1C2C(O)C1C2O
Rotational constants A, B, C (GHz): 2.03694, 1.59841, 1.03831
Dipole moment mu (Debye): 2.4793
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1204.6754
Zero-point vibrational energy (Hartree): 0.16987
Internal energy at 0 K (Hartree): -440.196549
Internal energy at 298.15 K (Hartree): -440.187677
Enthalpy at 298.15 K (Hartree): -440.186733
Free energy at 298.15 K (Hartree): -440.230028
Heat capacity at 298.15 K (cal/mol K): 34.421
Atomization energy at 0 K (kcal/mol): -1819.710211555
Atomization energy at 298.15 K (kcal/mol): -1831.917771641
Atomization enthalpy at 298.15 K (kcal/mol): -1843.179675664
Atomization free energy at 298.15 K (kcal/mol): -1684.214075712