Molecule SMILES: OC12C3OC1C(C#N)C23
Rotational constants A, B, C (GHz): 2.95701, 1.52414, 1.22862
Dipole moment mu (Debye): 4.1857
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 985.5089
Zero-point vibrational energy (Hartree): 0.100817
Internal energy at 0 K (Hartree): -436.613628
Internal energy at 298.15 K (Hartree): -436.606536
Enthalpy at 298.15 K (Hartree): -436.605592
Free energy at 298.15 K (Hartree): -436.645221
Heat capacity at 298.15 K (cal/mol K): 27.429
Atomization energy at 0 K (kcal/mol): -1454.9498975081
Atomization energy at 298.15 K (kcal/mol): -1462.94310715
Atomization enthalpy at 298.15 K (kcal/mol): -1470.647035143
Atomization free energy at 298.15 K (kcal/mol): -1358.383165007