Molecule SMILES: CC12C3C4CC(CC14)N23
Rotational constants A, B, C (GHz): 3.25824, 1.84183, 1.68334
Dipole moment mu (Debye): 1.5229
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0994
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 912.9197
Zero-point vibrational energy (Hartree): 0.174389
Internal energy at 0 K (Hartree): -365.992966
Internal energy at 298.15 K (Hartree): -365.986379
Enthalpy at 298.15 K (Hartree): -365.985435
Free energy at 298.15 K (Hartree): -366.023433
Heat capacity at 298.15 K (cal/mol K): 28.401
Atomization energy at 0 K (kcal/mol): -1965.3117523341
Atomization energy at 298.15 K (kcal/mol): -1978.9544255031
Atomization enthalpy at 298.15 K (kcal/mol): -1990.216329526
Atomization free energy at 298.15 K (kcal/mol): -1828.4376067271