Molecule SMILES: OC1(C#N)C2OCOC12
Rotational constants A, B, C (GHz): 3.9126, 1.23677, 1.21147
Dipole moment mu (Debye): 3.3439
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1024.091
Zero-point vibrational energy (Hartree): 0.1004
Internal energy at 0 K (Hartree): -473.789638
Internal energy at 298.15 K (Hartree): -473.781835
Enthalpy at 298.15 K (Hartree): -473.780891
Free energy at 298.15 K (Hartree): -473.822088
Heat capacity at 298.15 K (cal/mol K): 28.377
Atomization energy at 0 K (kcal/mol): -1428.7219038351
Atomization energy at 298.15 K (kcal/mol): -1436.268327069
Atomization enthalpy at 298.15 K (kcal/mol): -1443.972255062
Atomization free energy at 298.15 K (kcal/mol): -1332.436922875