Molecule SMILES: CC1=Cc2c(cc[nH]2)C1
Rotational constants A, B, C (GHz): 4.88908, 1.1971, 0.97316
Dipole moment mu (Debye): 1.3456
Isotropic polarizability alpha (Bohr^3): 89.38
HOMO energy (Hartree): -0.1699
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1205.6753
Zero-point vibrational energy (Hartree): 0.149914
Internal energy at 0 K (Hartree): -364.864081
Internal energy at 298.15 K (Hartree): -364.856414
Enthalpy at 298.15 K (Hartree): -364.855469
Free energy at 298.15 K (Hartree): -364.895856
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1884.7778747831
Atomization energy at 298.15 K (kcal/mol): -1895.9657327441
Atomization enthalpy at 298.15 K (kcal/mol): -1906.041017248
Atomization free energy at 298.15 K (kcal/mol): -1762.0954727201