Molecule SMILES: CCc1nccc(n1)C
Rotational constants A, B, C (GHz): 3.0063, 1.22661, 0.94249
Dipole moment mu (Debye): 1.802
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1302.7024
Zero-point vibrational energy (Hartree): 0.160052
Internal energy at 0 K (Hartree): -382.147254
Internal energy at 298.15 K (Hartree): -382.138258
Enthalpy at 298.15 K (Hartree): -382.137314
Free energy at 298.15 K (Hartree): -382.183047
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1913.524689582
Atomization energy at 298.15 K (kcal/mol): -1924.7665133171
Atomization enthalpy at 298.15 K (kcal/mol): -1935.435421335
Atomization free energy at 298.15 K (kcal/mol): -1786.370030876