Molecule SMILES: CC1=CCc2c1cc[nH]2
Rotational constants A, B, C (GHz): 3.1004, 1.59269, 1.06603
Dipole moment mu (Debye): 1.8602
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1113.4333
Zero-point vibrational energy (Hartree): 0.150049
Internal energy at 0 K (Hartree): -364.862927
Internal energy at 298.15 K (Hartree): -364.855307
Enthalpy at 298.15 K (Hartree): -364.854363
Free energy at 298.15 K (Hartree): -364.894653
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1884.0537293971
Atomization energy at 298.15 K (kcal/mol): -1895.2710802811
Atomization enthalpy at 298.15 K (kcal/mol): -1905.346992294
Atomization free energy at 298.15 K (kcal/mol): -1761.3405793931