Molecule SMILES: CC1C2C3C4CC(C14)N23
Rotational constants A, B, C (GHz): 3.36664, 1.7782, 1.59051
Dipole moment mu (Debye): 1.7369
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 931.6755
Zero-point vibrational energy (Hartree): 0.17489
Internal energy at 0 K (Hartree): -365.991368
Internal energy at 298.15 K (Hartree): -365.984872
Enthalpy at 298.15 K (Hartree): -365.983928
Free energy at 298.15 K (Hartree): -366.021849
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1964.3089929521
Atomization energy at 298.15 K (kcal/mol): -1978.0087694401
Atomization enthalpy at 298.15 K (kcal/mol): -1989.270673463
Atomization free energy at 298.15 K (kcal/mol): -1827.443632471