Molecule SMILES: CC12OCC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.20151, 1.60798, 1.28348
Dipole moment mu (Debye): 2.4193
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1040.9776
Zero-point vibrational energy (Hartree): 0.122706
Internal energy at 0 K (Hartree): -437.854961
Internal energy at 298.15 K (Hartree): -437.846322
Enthalpy at 298.15 K (Hartree): -437.845378
Free energy at 298.15 K (Hartree): -437.888015
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1606.0459070911
Atomization energy at 298.15 K (kcal/mol): -1614.845465798
Atomization enthalpy at 298.15 K (kcal/mol): -1623.735385801
Atomization free energy at 298.15 K (kcal/mol): -1497.0250034671