Molecule SMILES: Cc1cc(c[nH]1)C2CC2
Rotational constants A, B, C (GHz): 5.2651, 0.89365, 0.81739
Dipole moment mu (Debye): 1.7624
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1466.8237
Zero-point vibrational energy (Hartree): 0.171916
Internal energy at 0 K (Hartree): -366.043605
Internal energy at 298.15 K (Hartree): -366.034663
Enthalpy at 298.15 K (Hartree): -366.033719
Free energy at 298.15 K (Hartree): -366.078744
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -1997.0881805851
Atomization energy at 298.15 K (kcal/mol): -2009.2530700591
Atomization enthalpy at 298.15 K (kcal/mol): -2020.514974082
Atomization free energy at 298.15 K (kcal/mol): -1863.145757026