Molecule SMILES: OCC12NC1C1(O)CC21
Rotational constants A, B, C (GHz): 3.56517, 1.13649, 1.09523
Dipole moment mu (Debye): 1.4767
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1165.7676
Zero-point vibrational energy (Hartree): 0.146675
Internal energy at 0 K (Hartree): -438.982987
Internal energy at 298.15 K (Hartree): -438.974619
Enthalpy at 298.15 K (Hartree): -438.973675
Free energy at 298.15 K (Hartree): -439.015605
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -1686.040754411
Atomization energy at 298.15 K (kcal/mol): -1696.7874735451
Atomization enthalpy at 298.15 K (kcal/mol): -1706.863385558
Atomization free energy at 298.15 K (kcal/mol): -1563.375295091