Molecule SMILES: Cn1ccc(n1)C2CC2
Rotational constants A, B, C (GHz): 5.13608, 0.95809, 0.86732
Dipole moment mu (Debye): 1.9027
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1382.2456
Zero-point vibrational energy (Hartree): 0.160789
Internal energy at 0 K (Hartree): -382.083254
Internal energy at 298.15 K (Hartree): -382.074669
Enthalpy at 298.15 K (Hartree): -382.073724
Free energy at 298.15 K (Hartree): -382.117858
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -1873.364113582
Atomization energy at 298.15 K (kcal/mol): -1884.863843516
Atomization enthalpy at 298.15 K (kcal/mol): -1895.532124025
Atomization free energy at 298.15 K (kcal/mol): -1745.463346675