Molecule SMILES: OCC12NC3C1CC23O
Rotational constants A, B, C (GHz): 2.75874, 1.38904, 1.34207
Dipole moment mu (Debye): 3.2752
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1048.0975
Zero-point vibrational energy (Hartree): 0.147598
Internal energy at 0 K (Hartree): -438.982883
Internal energy at 298.15 K (Hartree): -438.974786
Enthalpy at 298.15 K (Hartree): -438.973842
Free energy at 298.15 K (Hartree): -439.015401
Heat capacity at 298.15 K (cal/mol K): 31.601
Atomization energy at 0 K (kcal/mol): -1685.9754934751
Atomization energy at 298.15 K (kcal/mol): -1696.892267548
Atomization enthalpy at 298.15 K (kcal/mol): -1706.968179561
Atomization free energy at 298.15 K (kcal/mol): -1563.247283255