Molecule SMILES: OC1C2OC2C1(O)C#N
Rotational constants A, B, C (GHz): 2.65259, 1.4825, 1.33219
Dipole moment mu (Debye): 2.7539
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 979.1231
Zero-point vibrational energy (Hartree): 0.098892
Internal energy at 0 K (Hartree): -473.776723
Internal energy at 298.15 K (Hartree): -473.768527
Enthalpy at 298.15 K (Hartree): -473.767583
Free energy at 298.15 K (Hartree): -473.809394
Heat capacity at 298.15 K (cal/mol K): 30.25
Atomization energy at 0 K (kcal/mol): -1420.6176251001
Atomization energy at 298.15 K (kcal/mol): -1427.917437297
Atomization enthalpy at 298.15 K (kcal/mol): -1435.62136529
Atomization free energy at 298.15 K (kcal/mol): -1324.471323629