Molecule SMILES: OC1C2OC2(C#N)C1O
Rotational constants A, B, C (GHz): 3.37161, 1.30756, 1.09446
Dipole moment mu (Debye): 3.9503
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1060.1078
Zero-point vibrational energy (Hartree): 0.099878
Internal energy at 0 K (Hartree): -473.779544
Internal energy at 298.15 K (Hartree): -473.771644
Enthalpy at 298.15 K (Hartree): -473.7707
Free energy at 298.15 K (Hartree): -473.812038
Heat capacity at 298.15 K (cal/mol K): 29.429
Atomization energy at 0 K (kcal/mol): -1422.3878279891
Atomization energy at 298.15 K (kcal/mol): -1429.87338285
Atomization enthalpy at 298.15 K (kcal/mol): -1437.577310843
Atomization free energy at 298.15 K (kcal/mol): -1326.130457425