Molecule SMILES: CC1C2C3C4CC3C4N12
Rotational constants A, B, C (GHz): 3.62972, 1.59401, 1.44282
Dipole moment mu (Debye): 1.409
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 983.6168
Zero-point vibrational energy (Hartree): 0.173686
Internal energy at 0 K (Hartree): -365.931109
Internal energy at 298.15 K (Hartree): -365.92419
Enthalpy at 298.15 K (Hartree): -365.923246
Free energy at 298.15 K (Hartree): -365.962192
Heat capacity at 298.15 K (cal/mol K): 28.878
Atomization energy at 0 K (kcal/mol): -1926.4959281211
Atomization energy at 298.15 K (kcal/mol): -1939.9302683021
Atomization enthalpy at 298.15 K (kcal/mol): -1951.192172325
Atomization free energy at 298.15 K (kcal/mol): -1790.0083280581