Molecule SMILES: OCC12C3CC1(O)CN23
Rotational constants A, B, C (GHz): 2.46014, 1.68264, 1.37415
Dipole moment mu (Debye): 3.4079
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1004.693
Zero-point vibrational energy (Hartree): 0.147302
Internal energy at 0 K (Hartree): -439.007627
Internal energy at 298.15 K (Hartree): -438.999294
Enthalpy at 298.15 K (Hartree): -438.99835
Free energy at 298.15 K (Hartree): -439.040573
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1701.5025761711
Atomization energy at 298.15 K (kcal/mol): -1712.2712581201
Atomization enthalpy at 298.15 K (kcal/mol): -1722.347170133
Atomization free energy at 298.15 K (kcal/mol): -1579.0429398031