Molecule SMILES: OCC(O)C1CC2CN12
Rotational constants A, B, C (GHz): 3.64424, 0.99755, 0.88105
Dipole moment mu (Debye): 2.5776
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1346.2725
Zero-point vibrational energy (Hartree): 0.171085
Internal energy at 0 K (Hartree): -440.224914
Internal energy at 298.15 K (Hartree): -440.215967
Enthalpy at 298.15 K (Hartree): -440.215023
Free energy at 298.15 K (Hartree): -440.258818
Heat capacity at 298.15 K (cal/mol K): 33.908
Atomization energy at 0 K (kcal/mol): -1837.5095043401
Atomization energy at 298.15 K (kcal/mol): -1849.670001251
Atomization enthalpy at 298.15 K (kcal/mol): -1860.931905274
Atomization free energy at 298.15 K (kcal/mol): -1702.2800598221