Molecule SMILES: O=CC12C3CC4C(C13)N24
Rotational constants A, B, C (GHz): 3.87797, 1.5039, 1.38251
Dipole moment mu (Debye): 3.3277
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 944.399
Zero-point vibrational energy (Hartree): 0.125509
Internal energy at 0 K (Hartree): -400.70391
Internal energy at 298.15 K (Hartree): -400.697287
Enthalpy at 298.15 K (Hartree): -400.696343
Free energy at 298.15 K (Hartree): -400.735007
Heat capacity at 298.15 K (cal/mol K): 26.243
Atomization energy at 0 K (kcal/mol): -1647.9358978951
Atomization energy at 298.15 K (kcal/mol): -1658.0011422551
Atomization enthalpy at 298.15 K (kcal/mol): -1666.891062258
Atomization free energy at 298.15 K (kcal/mol): -1537.9429828301