Molecule SMILES: CN1CCc2c1cc[nH]2
Rotational constants A, B, C (GHz): 3.00939, 1.62866, 1.09335
Dipole moment mu (Debye): 1.7187
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.1609
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1106.2439
Zero-point vibrational energy (Hartree): 0.16244
Internal energy at 0 K (Hartree): -382.093447
Internal energy at 298.15 K (Hartree): -382.085606
Enthalpy at 298.15 K (Hartree): -382.084662
Free energy at 298.15 K (Hartree): -382.125459
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1879.7603128191
Atomization energy at 298.15 K (kcal/mol): -1891.726909449
Atomization enthalpy at 298.15 K (kcal/mol): -1902.395817467
Atomization free energy at 298.15 K (kcal/mol): -1750.233042584