Molecule SMILES: CC1CN=C2OCC2O1
Rotational constants A, B, C (GHz): 2.95315, 1.54745, 1.29053
Dipole moment mu (Debye): 2.3604
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1030.2187
Zero-point vibrational energy (Hartree): 0.14873
Internal energy at 0 K (Hartree): -439.06817
Internal energy at 298.15 K (Hartree): -439.060399
Enthalpy at 298.15 K (Hartree): -439.059455
Free energy at 298.15 K (Hartree): -439.10071
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1739.4938535581
Atomization energy at 298.15 K (kcal/mol): -1750.6151955651
Atomization enthalpy at 298.15 K (kcal/mol): -1760.691107578
Atomization free energy at 298.15 K (kcal/mol): -1616.779448536