Molecule SMILES: OCC12C3C4C(N14)C23O
Rotational constants A, B, C (GHz): 2.78765, 1.60343, 1.23416
Dipole moment mu (Debye): 3.0044
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1010.9861
Zero-point vibrational energy (Hartree): 0.123017
Internal energy at 0 K (Hartree): -437.744187
Internal energy at 298.15 K (Hartree): -437.736389
Enthalpy at 298.15 K (Hartree): -437.735445
Free energy at 298.15 K (Hartree): -437.776692
Heat capacity at 298.15 K (cal/mol K): 29.977
Atomization energy at 0 K (kcal/mol): -1536.5342251251
Atomization energy at 298.15 K (kcal/mol): -1545.8615189011
Atomization enthalpy at 298.15 K (kcal/mol): -1554.751438904
Atomization free energy at 298.15 K (kcal/mol): -1427.1688190601