Molecule SMILES: O=CC1OCC(O1)C#N
Rotational constants A, B, C (GHz): 4.18215, 1.00082, 0.9269
Dipole moment mu (Debye): 3.9733
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1217.1856
Zero-point vibrational energy (Hartree): 0.099723
Internal energy at 0 K (Hartree): -473.823961
Internal energy at 298.15 K (Hartree): -473.815708
Enthalpy at 298.15 K (Hartree): -473.814764
Free energy at 298.15 K (Hartree): -473.858333
Heat capacity at 298.15 K (cal/mol K): 28.177
Atomization energy at 0 K (kcal/mol): -1450.2598952421
Atomization energy at 298.15 K (kcal/mol): -1457.523939426
Atomization enthalpy at 298.15 K (kcal/mol): -1465.2278674191
Atomization free energy at 298.15 K (kcal/mol): -1355.1809865801