Molecule SMILES: OC(C1CN1)C1CCO1
Rotational constants A, B, C (GHz): 3.62537, 0.9998, 0.86861
Dipole moment mu (Debye): 2.7511
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1372.6511
Zero-point vibrational energy (Hartree): 0.170992
Internal energy at 0 K (Hartree): -440.22593
Internal energy at 298.15 K (Hartree): -440.216742
Enthalpy at 298.15 K (Hartree): -440.215798
Free energy at 298.15 K (Hartree): -440.260902
Heat capacity at 298.15 K (cal/mol K): 33.268
Atomization energy at 0 K (kcal/mol): -1838.1470534841
Atomization energy at 298.15 K (kcal/mol): -1850.1563207261
Atomization enthalpy at 298.15 K (kcal/mol): -1861.418224749
Atomization free energy at 298.15 K (kcal/mol): -1703.587788578