Molecule SMILES: CC1CC2C3C2C2C3N12
Rotational constants A, B, C (GHz): 3.11259, 1.7785, 1.42645
Dipole moment mu (Debye): 1.1771
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 979.7233
Zero-point vibrational energy (Hartree): 0.173279
Internal energy at 0 K (Hartree): -365.945089
Internal energy at 298.15 K (Hartree): -365.937986
Enthalpy at 298.15 K (Hartree): -365.937042
Free energy at 298.15 K (Hartree): -365.976618
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1935.2685039411
Atomization energy at 298.15 K (kcal/mol): -1948.5873824661
Atomization enthalpy at 298.15 K (kcal/mol): -1959.849286489
Atomization free energy at 298.15 K (kcal/mol): -1799.060772892