Molecule SMILES: CC1CCN2C=CC=C12
Rotational constants A, B, C (GHz): 2.91465, 1.61224, 1.09053
Dipole moment mu (Debye): 2.0915
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1131.4149
Zero-point vibrational energy (Hartree): 0.174416
Internal energy at 0 K (Hartree): -366.068013
Internal energy at 298.15 K (Hartree): -366.060276
Enthalpy at 298.15 K (Hartree): -366.059332
Free energy at 298.15 K (Hartree): -366.100095
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -2012.404420257
Atomization energy at 298.15 K (kcal/mol): -2025.325458076
Atomization enthalpy at 298.15 K (kcal/mol): -2036.587362099
Atomization free energy at 298.15 K (kcal/mol): -1876.5437016851