Molecule SMILES: OCC1COC(O1)C#N
Rotational constants A, B, C (GHz): 3.65314, 1.04472, 0.92841
Dipole moment mu (Debye): 2.7929
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1242.3321
Zero-point vibrational energy (Hartree): 0.12444
Internal energy at 0 K (Hartree): -475.018319
Internal energy at 298.15 K (Hartree): -475.009833
Enthalpy at 298.15 K (Hartree): -475.008889
Free energy at 298.15 K (Hartree): -475.052545
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1571.8786695501
Atomization energy at 298.15 K (kcal/mol): -1580.7736096251
Atomization enthalpy at 298.15 K (kcal/mol): -1589.6635296281
Atomization free energy at 298.15 K (kcal/mol): -1463.3371828021