Molecule SMILES: Cn1cnc2c1[nH]cc2
Rotational constants A, B, C (GHz): 3.34982, 1.7081, 1.13942
Dipole moment mu (Debye): 5.279
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1022.9669
Zero-point vibrational energy (Hartree): 0.127369
Internal energy at 0 K (Hartree): -396.967726
Internal energy at 298.15 K (Hartree): -396.960058
Enthalpy at 298.15 K (Hartree): -396.959114
Free energy at 298.15 K (Hartree): -396.999958
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1652.6077024
Atomization energy at 298.15 K (kcal/mol): -1662.016572346
Atomization enthalpy at 298.15 K (kcal/mol): -1670.906492349
Atomization free energy at 298.15 K (kcal/mol): -1542.966819884