Molecule SMILES: OC1COC(OC1)C#N
Rotational constants A, B, C (GHz): 4.72283, 1.00237, 0.86389
Dipole moment mu (Debye): 5.1521
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1265.9232
Zero-point vibrational energy (Hartree): 0.124518
Internal energy at 0 K (Hartree): -475.016368
Internal energy at 298.15 K (Hartree): -475.008171
Enthalpy at 298.15 K (Hartree): -475.007226
Free energy at 298.15 K (Hartree): -475.049204
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1570.6543994911
Atomization energy at 298.15 K (kcal/mol): -1579.730689667
Atomization enthalpy at 298.15 K (kcal/mol): -1588.619982161
Atomization free energy at 298.15 K (kcal/mol): -1461.240675233