Molecule SMILES: CC1N2C3C2C2C3C12C
Rotational constants A, B, C (GHz): 2.52026, 2.14512, 1.47251
Dipole moment mu (Debye): 1.5905
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 960.1898
Zero-point vibrational energy (Hartree): 0.171913
Internal energy at 0 K (Hartree): -365.964182
Internal energy at 298.15 K (Hartree): -365.956643
Enthalpy at 298.15 K (Hartree): -365.955699
Free energy at 298.15 K (Hartree): -365.995558
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -1947.249533278
Atomization energy at 298.15 K (kcal/mol): -1960.294817879
Atomization enthalpy at 298.15 K (kcal/mol): -1971.556721902
Atomization free energy at 298.15 K (kcal/mol): -1810.945793352