Molecule SMILES: CCC12CC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.58501, 1.46881, 1.31631
Dipole moment mu (Debye): 1.9137
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1047.2852
Zero-point vibrational energy (Hartree): 0.172332
Internal energy at 0 K (Hartree): -365.93307
Internal energy at 298.15 K (Hartree): -365.925699
Enthalpy at 298.15 K (Hartree): -365.924754
Free energy at 298.15 K (Hartree): -365.964821
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1927.72647327
Atomization energy at 298.15 K (kcal/mol): -1940.8771793831
Atomization enthalpy at 298.15 K (kcal/mol): -1952.138455897
Atomization free energy at 298.15 K (kcal/mol): -1791.658049219