Molecule SMILES: OCC1CN2CC12CO
Rotational constants A, B, C (GHz): 3.40727, 1.00457, 0.8994
Dipole moment mu (Debye): 2.9403
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1341.0678
Zero-point vibrational energy (Hartree): 0.170951
Internal energy at 0 K (Hartree): -440.224643
Internal energy at 298.15 K (Hartree): -440.215519
Enthalpy at 298.15 K (Hartree): -440.214574
Free energy at 298.15 K (Hartree): -440.258715
Heat capacity at 298.15 K (cal/mol K): 34.132
Atomization energy at 0 K (kcal/mol): -1837.3394494011
Atomization energy at 298.15 K (kcal/mol): -1849.388877219
Atomization enthalpy at 298.15 K (kcal/mol): -1860.650153733
Atomization free energy at 298.15 K (kcal/mol): -1702.215426395