Molecule SMILES: CC12C3C4C(CN13)OC24
Rotational constants A, B, C (GHz): 3.02547, 1.9172, 1.68959
Dipole moment mu (Debye): 1.6135
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 885.0243
Zero-point vibrational energy (Hartree): 0.149598
Internal energy at 0 K (Hartree): -401.892121
Internal energy at 298.15 K (Hartree): -401.885547
Enthalpy at 298.15 K (Hartree): -401.884603
Free energy at 298.15 K (Hartree): -401.922679
Heat capacity at 298.15 K (cal/mol K): 27.475
Atomization energy at 0 K (kcal/mol): -1765.69737438
Atomization energy at 298.15 K (kcal/mol): -1777.570472169
Atomization enthalpy at 298.15 K (kcal/mol): -1787.646384182
Atomization free energy at 298.15 K (kcal/mol): -1641.9952701921