Molecule SMILES: O=C1C2CC3C4C(C23)N14
Rotational constants A, B, C (GHz): 2.97526, 2.17404, 1.67344
Dipole moment mu (Debye): 4.321
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 825.4979
Zero-point vibrational energy (Hartree): 0.126981
Internal energy at 0 K (Hartree): -400.712829
Internal energy at 298.15 K (Hartree): -400.706947
Enthalpy at 298.15 K (Hartree): -400.706003
Free energy at 298.15 K (Hartree): -400.742919
Heat capacity at 298.15 K (cal/mol K): 24.844
Atomization energy at 0 K (kcal/mol): -1653.5326506661
Atomization energy at 298.15 K (kcal/mol): -1664.0628791951
Atomization enthalpy at 298.15 K (kcal/mol): -1672.952799198
Atomization free energy at 298.15 K (kcal/mol): -1542.907834038