Molecule SMILES: OCC12CC(O1)C21CN1
Rotational constants A, B, C (GHz): 2.16527, 1.76853, 1.2921
Dipole moment mu (Debye): 1.5772
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1039.1489
Zero-point vibrational energy (Hartree): 0.147029
Internal energy at 0 K (Hartree): -438.969573
Internal energy at 298.15 K (Hartree): -438.961329
Enthalpy at 298.15 K (Hartree): -438.960385
Free energy at 298.15 K (Hartree): -439.002496
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -1677.6233486851
Atomization energy at 298.15 K (kcal/mol): -1688.447878935
Atomization enthalpy at 298.15 K (kcal/mol): -1698.523790948
Atomization free energy at 298.15 K (kcal/mol): -1555.14927961