Molecule SMILES: OC1C2OCC12N1CC1
Rotational constants A, B, C (GHz): 3.1691, 1.33207, 1.12981
Dipole moment mu (Debye): 2.3793
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1112.6899
Zero-point vibrational energy (Hartree): 0.147039
Internal energy at 0 K (Hartree): -438.98864
Internal energy at 298.15 K (Hartree): -438.980554
Enthalpy at 298.15 K (Hartree): -438.97961
Free energy at 298.15 K (Hartree): -439.021402
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1689.588062788
Atomization energy at 298.15 K (kcal/mol): -1700.51173946
Atomization enthalpy at 298.15 K (kcal/mol): -1710.587651473
Atomization free energy at 298.15 K (kcal/mol): -1567.012964764