Molecule SMILES: Cn1c(ccn1)C2CC2
Rotational constants A, B, C (GHz): 3.03184, 1.36651, 1.00805
Dipole moment mu (Debye): 2.6899
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1195.7427
Zero-point vibrational energy (Hartree): 0.161062
Internal energy at 0 K (Hartree): -382.081696
Internal energy at 298.15 K (Hartree): -382.073183
Enthalpy at 298.15 K (Hartree): -382.072239
Free energy at 298.15 K (Hartree): -382.115983
Heat capacity at 298.15 K (cal/mol K): 31.174
Atomization energy at 0 K (kcal/mol): -1872.38645456
Atomization energy at 298.15 K (kcal/mol): -1883.931365142
Atomization enthalpy at 298.15 K (kcal/mol): -1894.60027316
Atomization free energy at 298.15 K (kcal/mol): -1744.2867673