Molecule SMILES: O=CC12CC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.9012, 1.53966, 1.3477
Dipole moment mu (Debye): 2.1043
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 939.7253
Zero-point vibrational energy (Hartree): 0.125274
Internal energy at 0 K (Hartree): -400.667041
Internal energy at 298.15 K (Hartree): -400.66047
Enthalpy at 298.15 K (Hartree): -400.659526
Free energy at 298.15 K (Hartree): -400.698222
Heat capacity at 298.15 K (cal/mol K): 26.029
Atomization energy at 0 K (kcal/mol): -1624.800268574
Atomization energy at 298.15 K (kcal/mol): -1634.8981434021
Atomization enthalpy at 298.15 K (kcal/mol): -1643.788063405
Atomization free energy at 298.15 K (kcal/mol): -1514.8600642651