Molecule SMILES: OCC1C2C(O)CCN12
Rotational constants A, B, C (GHz): 2.37375, 1.38275, 1.18705
Dipole moment mu (Debye): 3.177
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1141.5476
Zero-point vibrational energy (Hartree): 0.171848
Internal energy at 0 K (Hartree): -440.246687
Internal energy at 298.15 K (Hartree): -440.237805
Enthalpy at 298.15 K (Hartree): -440.236861
Free energy at 298.15 K (Hartree): -440.280529
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1851.1722577971
Atomization energy at 298.15 K (kcal/mol): -1863.373542793
Atomization enthalpy at 298.15 K (kcal/mol): -1874.635446816
Atomization free energy at 298.15 K (kcal/mol): -1715.9039077211