Molecule SMILES: OCC12C3C4N1C2C34O
Rotational constants A, B, C (GHz): 4.63239, 1.16124, 1.15597
Dipole moment mu (Debye): 2.3326
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1082.0637
Zero-point vibrational energy (Hartree): 0.123366
Internal energy at 0 K (Hartree): -437.745641
Internal energy at 298.15 K (Hartree): -437.738098
Enthalpy at 298.15 K (Hartree): -437.737154
Free energy at 298.15 K (Hartree): -437.777525
Heat capacity at 298.15 K (cal/mol K): 29.624
Atomization energy at 0 K (kcal/mol): -1537.446623211
Atomization energy at 298.15 K (kcal/mol): -1546.933931782
Atomization enthalpy at 298.15 K (kcal/mol): -1555.823851785
Atomization free energy at 298.15 K (kcal/mol): -1427.691534057