Molecule SMILES: OCC1NC11CC(O)C1
Rotational constants A, B, C (GHz): 4.80378, 0.77908, 0.74028
Dipole moment mu (Debye): 1.6947
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1548.2927
Zero-point vibrational energy (Hartree): 0.170383
Internal energy at 0 K (Hartree): -440.235816
Internal energy at 298.15 K (Hartree): -440.226553
Enthalpy at 298.15 K (Hartree): -440.225609
Free energy at 298.15 K (Hartree): -440.270391
Heat capacity at 298.15 K (cal/mol K): 34.858
Atomization energy at 0 K (kcal/mol): -1844.350607458
Atomization energy at 298.15 K (kcal/mol): -1856.3128115251
Atomization enthalpy at 298.15 K (kcal/mol): -1867.574715548
Atomization free energy at 298.15 K (kcal/mol): -1709.5422214791