Molecule SMILES: OC1C2COC(C#N)C12
Rotational constants A, B, C (GHz): 2.77128, 1.53042, 1.30367
Dipole moment mu (Debye): 5.223
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 998.5074
Zero-point vibrational energy (Hartree): 0.125483
Internal energy at 0 K (Hartree): -437.873826
Internal energy at 298.15 K (Hartree): -437.866248
Enthalpy at 298.15 K (Hartree): -437.865304
Free energy at 298.15 K (Hartree): -437.905958
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1617.8838643761
Atomization energy at 298.15 K (kcal/mol): -1627.349210132
Atomization enthalpy at 298.15 K (kcal/mol): -1636.239130135
Atomization free energy at 298.15 K (kcal/mol): -1508.284397454