Molecule SMILES: Cc1c(n2c(n1)CC2)C
Rotational constants A, B, C (GHz): 2.99667, 1.49405, 1.02294
Dipole moment mu (Debye): 3.4972
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1186.18
Zero-point vibrational energy (Hartree): 0.159933
Internal energy at 0 K (Hartree): -382.090785
Internal energy at 298.15 K (Hartree): -382.081816
Enthalpy at 298.15 K (Hartree): -382.080871
Free energy at 298.15 K (Hartree): -382.125579
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1878.089883861
Atomization energy at 298.15 K (kcal/mol): -1889.3486503391
Atomization enthalpy at 298.15 K (kcal/mol): -1900.016930848
Atomization free energy at 298.15 K (kcal/mol): -1750.3083436641