Molecule SMILES: O=CC12CC3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.84288, 1.58248, 1.38711
Dipole moment mu (Debye): 3.2317
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 925.7208
Zero-point vibrational energy (Hartree): 0.12483
Internal energy at 0 K (Hartree): -400.664165
Internal energy at 298.15 K (Hartree): -400.657512
Enthalpy at 298.15 K (Hartree): -400.656568
Free energy at 298.15 K (Hartree): -400.695499
Heat capacity at 298.15 K (cal/mol K): 26.269
Atomization energy at 0 K (kcal/mol): -1622.9955526901
Atomization energy at 298.15 K (kcal/mol): -1633.04197178
Atomization enthalpy at 298.15 K (kcal/mol): -1641.931891783
Atomization free energy at 298.15 K (kcal/mol): -1513.151357258