Molecule SMILES: COCC1N2CC1(O)C2
Rotational constants A, B, C (GHz): 3.2272, 0.98759, 0.88354
Dipole moment mu (Debye): 1.8621
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1400.0276
Zero-point vibrational energy (Hartree): 0.169917
Internal energy at 0 K (Hartree): -440.186384
Internal energy at 298.15 K (Hartree): -440.1772
Enthalpy at 298.15 K (Hartree): -440.176256
Free energy at 298.15 K (Hartree): -440.221703
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1813.33158257
Atomization energy at 298.15 K (kcal/mol): -1825.343359848
Atomization enthalpy at 298.15 K (kcal/mol): -1836.605263871
Atomization free energy at 298.15 K (kcal/mol): -1678.990063287