Molecule SMILES: CC1(CC1)n2ccnc2
Rotational constants A, B, C (GHz): 3.57088, 1.18936, 1.166
Dipole moment mu (Debye): 4.0113
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1153.4701
Zero-point vibrational energy (Hartree): 0.160842
Internal energy at 0 K (Hartree): -382.095883
Internal energy at 298.15 K (Hartree): -382.087757
Enthalpy at 298.15 K (Hartree): -382.086812
Free energy at 298.15 K (Hartree): -382.128848
Heat capacity at 298.15 K (cal/mol K): 31.275
Atomization energy at 0 K (kcal/mol): -1881.288924743
Atomization energy at 298.15 K (kcal/mol): -1893.0766813081
Atomization enthalpy at 298.15 K (kcal/mol): -1903.744961817
Atomization free energy at 298.15 K (kcal/mol): -1752.359670585