Molecule SMILES: COC12C3CN4C(C13)C24
Rotational constants A, B, C (GHz): 3.47053, 1.49552, 1.44606
Dipole moment mu (Debye): 1.3047
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 981.363
Zero-point vibrational energy (Hartree): 0.148538
Internal energy at 0 K (Hartree): -401.87085
Internal energy at 298.15 K (Hartree): -401.863641
Enthalpy at 298.15 K (Hartree): -401.862697
Free energy at 298.15 K (Hartree): -401.902576
Heat capacity at 298.15 K (cal/mol K): 28.609
Atomization energy at 0 K (kcal/mol): -1752.3496304411
Atomization energy at 298.15 K (kcal/mol): -1763.824260015
Atomization enthalpy at 298.15 K (kcal/mol): -1773.900172028
Atomization free energy at 298.15 K (kcal/mol): -1629.380456765