Molecule SMILES: OCC12C3CN4C(C13)C24
Rotational constants A, B, C (GHz): 3.85821, 1.3992, 1.29991
Dipole moment mu (Debye): 2.2611
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1015.788
Zero-point vibrational energy (Hartree): 0.149132
Internal energy at 0 K (Hartree): -401.880527
Internal energy at 298.15 K (Hartree): -401.873268
Enthalpy at 298.15 K (Hartree): -401.872324
Free energy at 298.15 K (Hartree): -401.912339
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1758.422035034
Atomization energy at 298.15 K (kcal/mol): -1769.8652891581
Atomization enthalpy at 298.15 K (kcal/mol): -1779.941201171
Atomization free energy at 298.15 K (kcal/mol): -1635.5068271321