Molecule SMILES: OCC1(OCC1O)C#N
Rotational constants A, B, C (GHz): 2.02376, 1.45309, 1.22715
Dipole moment mu (Debye): 4.545
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1097.657
Zero-point vibrational energy (Hartree): 0.122889
Internal energy at 0 K (Hartree): -474.997203
Internal energy at 298.15 K (Hartree): -474.988152
Enthalpy at 298.15 K (Hartree): -474.987208
Free energy at 298.15 K (Hartree): -475.031294
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1558.6281895061
Atomization energy at 298.15 K (kcal/mol): -1567.168586996
Atomization enthalpy at 298.15 K (kcal/mol): -1576.058506999
Atomization free energy at 298.15 K (kcal/mol): -1450.001989043