Molecule SMILES: CC12C3CC4C(C1O3)N24
Rotational constants A, B, C (GHz): 2.57373, 2.11295, 1.85812
Dipole moment mu (Debye): 0.4624
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 861.9361
Zero-point vibrational energy (Hartree): 0.149728
Internal energy at 0 K (Hartree): -401.899144
Internal energy at 298.15 K (Hartree): -401.892559
Enthalpy at 298.15 K (Hartree): -401.891615
Free energy at 298.15 K (Hartree): -401.929654
Heat capacity at 298.15 K (cal/mol K): 27.561
Atomization energy at 0 K (kcal/mol): -1770.1043700871
Atomization energy at 298.15 K (kcal/mol): -1781.9705652771
Atomization enthalpy at 298.15 K (kcal/mol): -1792.04647729
Atomization free energy at 298.15 K (kcal/mol): -1646.3721454671