Molecule SMILES: OCC12C3C4C(N13)C24O
Rotational constants A, B, C (GHz): 3.23548, 1.49684, 1.20954
Dipole moment mu (Debye): 2.9384
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1016.4571
Zero-point vibrational energy (Hartree): 0.12347
Internal energy at 0 K (Hartree): -437.744859
Internal energy at 298.15 K (Hartree): -437.737308
Enthalpy at 298.15 K (Hartree): -437.736364
Free energy at 298.15 K (Hartree): -437.776801
Heat capacity at 298.15 K (cal/mol K): 29.564
Atomization energy at 0 K (kcal/mol): -1536.9559111731
Atomization energy at 298.15 K (kcal/mol): -1546.438199672
Atomization enthalpy at 298.15 K (kcal/mol): -1555.328119675
Atomization free energy at 298.15 K (kcal/mol): -1427.2372175411