Molecule SMILES: OC1C2OC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.03864, 1.69609, 1.23459
Dipole moment mu (Debye): 3.7823
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1023.9795
Zero-point vibrational energy (Hartree): 0.099195
Internal energy at 0 K (Hartree): -473.744615
Internal energy at 298.15 K (Hartree): -473.736507
Enthalpy at 298.15 K (Hartree): -473.735563
Free energy at 298.15 K (Hartree): -473.777182
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1400.4695661281
Atomization energy at 298.15 K (kcal/mol): -1407.8245991171
Atomization enthalpy at 298.15 K (kcal/mol): -1415.52852711
Atomization free energy at 298.15 K (kcal/mol): -1304.258003721