Molecule SMILES: CC12C(O)C3C4C(C13)N24
Rotational constants A, B, C (GHz): 2.49963, 2.15366, 1.60058
Dipole moment mu (Debye): 1.8596
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 898.392
Zero-point vibrational energy (Hartree): 0.14823
Internal energy at 0 K (Hartree): -401.864954
Internal energy at 298.15 K (Hartree): -401.857733
Enthalpy at 298.15 K (Hartree): -401.856789
Free energy at 298.15 K (Hartree): -401.896112
Heat capacity at 298.15 K (cal/mol K): 29.519
Atomization energy at 0 K (kcal/mol): -1748.6498373771
Atomization energy at 298.15 K (kcal/mol): -1760.116936843
Atomization enthalpy at 298.15 K (kcal/mol): -1770.192848856
Atomization free energy at 298.15 K (kcal/mol): -1625.324238589