Molecule SMILES: C1C2CC11NC1C=CC2
Rotational constants A, B, C (GHz): 2.41126, 2.14536, 1.43489
Dipole moment mu (Debye): 1.7889
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 963.1669
Zero-point vibrational energy (Hartree): 0.174289
Internal energy at 0 K (Hartree): -365.960245
Internal energy at 298.15 K (Hartree): -365.953325
Enthalpy at 298.15 K (Hartree): -365.952381
Free energy at 298.15 K (Hartree): -365.991003
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1944.779030345
Atomization energy at 298.15 K (kcal/mol): -1958.2127430171
Atomization enthalpy at 298.15 K (kcal/mol): -1969.47464704
Atomization free energy at 298.15 K (kcal/mol): -1808.087489857