Molecule SMILES: CC1=Cn2cccc2C1
Rotational constants A, B, C (GHz): 4.93431, 1.23378, 0.99915
Dipole moment mu (Debye): 1.9378
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1183.017
Zero-point vibrational energy (Hartree): 0.149866
Internal energy at 0 K (Hartree): -364.865753
Internal energy at 298.15 K (Hartree): -364.858271
Enthalpy at 298.15 K (Hartree): -364.857327
Free energy at 298.15 K (Hartree): -364.897416
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1885.827069831
Atomization energy at 298.15 K (kcal/mol): -1897.1310169571
Atomization enthalpy at 298.15 K (kcal/mol): -1907.20692897
Atomization free energy at 298.15 K (kcal/mol): -1763.07438676