Molecule SMILES: CN1C2C3C4C3C2(C)C14
Rotational constants A, B, C (GHz): 2.85543, 1.85354, 1.47491
Dipole moment mu (Debye): 0.7185
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 979.3372
Zero-point vibrational energy (Hartree): 0.171455
Internal energy at 0 K (Hartree): -365.931761
Internal energy at 298.15 K (Hartree): -365.924228
Enthalpy at 298.15 K (Hartree): -365.923283
Free energy at 298.15 K (Hartree): -365.963161
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -1926.905063989
Atomization energy at 298.15 K (kcal/mol): -1939.9541136441
Atomization enthalpy at 298.15 K (kcal/mol): -1951.215390158
Atomization free energy at 298.15 K (kcal/mol): -1790.616384279