Molecule SMILES: OC1C2OC(OC12)C#N
Rotational constants A, B, C (GHz): 4.50377, 1.1877, 1.16934
Dipole moment mu (Debye): 2.2244
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1036.0741
Zero-point vibrational energy (Hartree): 0.100547
Internal energy at 0 K (Hartree): -473.783925
Internal energy at 298.15 K (Hartree): -473.776383
Enthalpy at 298.15 K (Hartree): -473.775438
Free energy at 298.15 K (Hartree): -473.816316
Heat capacity at 298.15 K (cal/mol K): 27.826
Atomization energy at 0 K (kcal/mol): -1425.1369449181
Atomization energy at 298.15 K (kcal/mol): -1432.847148001
Atomization enthalpy at 298.15 K (kcal/mol): -1440.550448485
Atomization free energy at 298.15 K (kcal/mol): -1328.814940927