Molecule SMILES: O=C1OC2C3C2C2C3N12
Rotational constants A, B, C (GHz): 3.57207, 1.95336, 1.54003
Dipole moment mu (Debye): 5.5386
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 825.1945
Zero-point vibrational energy (Hartree): 0.102692
Internal energy at 0 K (Hartree): -436.637435
Internal energy at 298.15 K (Hartree): -436.631617
Enthalpy at 298.15 K (Hartree): -436.630673
Free energy at 298.15 K (Hartree): -436.667648
Heat capacity at 298.15 K (cal/mol K): 23.946
Atomization energy at 0 K (kcal/mol): -1469.8890042711
Atomization energy at 298.15 K (kcal/mol): -1478.681660379
Atomization enthalpy at 298.15 K (kcal/mol): -1486.385588372
Atomization free energy at 298.15 K (kcal/mol): -1372.45630935