Molecule SMILES: O=C1CC2(N1)C1COC21
Rotational constants A, B, C (GHz): 5.17321, 1.05169, 1.00372
Dipole moment mu (Debye): 3.6672
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1167.5581
Zero-point vibrational energy (Hartree): 0.12401
Internal energy at 0 K (Hartree): -437.846096
Internal energy at 298.15 K (Hartree): -437.838514
Enthalpy at 298.15 K (Hartree): -437.83757
Free energy at 298.15 K (Hartree): -437.878565
Heat capacity at 298.15 K (cal/mol K): 28.85
Atomization energy at 0 K (kcal/mol): -1600.483039806
Atomization energy at 298.15 K (kcal/mol): -1609.945875526
Atomization enthalpy at 298.15 K (kcal/mol): -1618.835795529
Atomization free energy at 298.15 K (kcal/mol): -1491.095043417