Molecule SMILES: CC12OC3CN4C(C14)C23
Rotational constants A, B, C (GHz): 3.11329, 2.03872, 1.64039
Dipole moment mu (Debye): 1.7999
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 873.4467
Zero-point vibrational energy (Hartree): 0.149405
Internal energy at 0 K (Hartree): -401.894269
Internal energy at 298.15 K (Hartree): -401.887738
Enthalpy at 298.15 K (Hartree): -401.886794
Free energy at 298.15 K (Hartree): -401.924705
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1767.0452637121
Atomization energy at 298.15 K (kcal/mol): -1778.945344388
Atomization enthalpy at 298.15 K (kcal/mol): -1789.021256401
Atomization free energy at 298.15 K (kcal/mol): -1643.266603426