Molecule SMILES: Cc1cc([nH]c1C)C
Rotational constants A, B, C (GHz): 3.44773, 1.65693, 1.14294
Dipole moment mu (Debye): 1.7494
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1086.5324
Zero-point vibrational energy (Hartree): 0.164733
Internal energy at 0 K (Hartree): -327.985786
Internal energy at 298.15 K (Hartree): -327.976512
Enthalpy at 298.15 K (Hartree): -327.975568
Free energy at 298.15 K (Hartree): -328.020156
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1864.6542886621
Atomization energy at 298.15 K (kcal/mol): -1875.7216648951
Atomization enthalpy at 298.15 K (kcal/mol): -1886.391200422
Atomization free energy at 298.15 K (kcal/mol): -1739.356429087