Molecule SMILES: CC12OC3=NC4C(C14)C23
Rotational constants A, B, C (GHz): 3.27661, 2.13395, 1.68698
Dipole moment mu (Debye): 3.9768
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 822.7299
Zero-point vibrational energy (Hartree): 0.123716
Internal energy at 0 K (Hartree): -400.623187
Internal energy at 298.15 K (Hartree): -400.61666
Enthalpy at 298.15 K (Hartree): -400.615716
Free energy at 298.15 K (Hartree): -400.653494
Heat capacity at 298.15 K (cal/mol K): 27.434
Atomization energy at 0 K (kcal/mol): -1597.281488888
Atomization energy at 298.15 K (kcal/mol): -1607.406974112
Atomization enthalpy at 298.15 K (kcal/mol): -1616.296894115
Atomization free energy at 298.15 K (kcal/mol): -1486.792841713