Molecule SMILES: C1C2C3CC4C(C3)C4N12
Rotational constants A, B, C (GHz): 2.81449, 2.02531, 1.83483
Dipole moment mu (Debye): 1.454
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 875.0619
Zero-point vibrational energy (Hartree): 0.176319
Internal energy at 0 K (Hartree): -365.993153
Internal energy at 298.15 K (Hartree): -365.987076
Enthalpy at 298.15 K (Hartree): -365.986131
Free energy at 298.15 K (Hartree): -366.023046
Heat capacity at 298.15 K (cal/mol K): 27.278
Atomization energy at 0 K (kcal/mol): -1965.4290965171
Atomization energy at 298.15 K (kcal/mol): -1979.3917992761
Atomization enthalpy at 298.15 K (kcal/mol): -1990.65307579
Atomization free energy at 298.15 K (kcal/mol): -1828.1947607441