Molecule SMILES: CN1C2C3C=CC2(C)C13
Rotational constants A, B, C (GHz): 2.96095, 1.77556, 1.28706
Dipole moment mu (Debye): 1.0578
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1028.9119
Zero-point vibrational energy (Hartree): 0.170249
Internal energy at 0 K (Hartree): -365.923392
Internal energy at 298.15 K (Hartree): -365.915248
Enthalpy at 298.15 K (Hartree): -365.914303
Free energy at 298.15 K (Hartree): -365.955833
Heat capacity at 298.15 K (cal/mol K): 32.402
Atomization energy at 0 K (kcal/mol): -1921.653441168
Atomization energy at 298.15 K (kcal/mol): -1934.3190828241
Atomization enthalpy at 298.15 K (kcal/mol): -1945.580359338
Atomization free energy at 298.15 K (kcal/mol): -1786.017998327