Molecule SMILES: O=C1CN2C3COC3C12
Rotational constants A, B, C (GHz): 3.12584, 1.65691, 1.4882
Dipole moment mu (Debye): 3.0742
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 915.7111
Zero-point vibrational energy (Hartree): 0.124859
Internal energy at 0 K (Hartree): -437.814532
Internal energy at 298.15 K (Hartree): -437.807758
Enthalpy at 298.15 K (Hartree): -437.806814
Free energy at 298.15 K (Hartree): -437.845947
Heat capacity at 298.15 K (cal/mol K): 26.592
Atomization energy at 0 K (kcal/mol): -1580.67634573
Atomization energy at 298.15 K (kcal/mol): -1590.646208722
Atomization enthalpy at 298.15 K (kcal/mol): -1599.536128725
Atomization free energy at 298.15 K (kcal/mol): -1470.6269548551