Molecule SMILES: OCC(O)C1OC1C#N
Rotational constants A, B, C (GHz): 2.45476, 1.17657, 0.92288
Dipole moment mu (Debye): 1.7713
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1249.2478
Zero-point vibrational energy (Hartree): 0.122341
Internal energy at 0 K (Hartree): -474.991681
Internal energy at 298.15 K (Hartree): -474.98242
Enthalpy at 298.15 K (Hartree): -474.981475
Free energy at 298.15 K (Hartree): -475.02655
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -1555.1630848081
Atomization energy at 298.15 K (kcal/mol): -1563.571705408
Atomization enthalpy at 298.15 K (kcal/mol): -1572.460997902
Atomization free energy at 298.15 K (kcal/mol): -1447.025086347