Molecule SMILES: c1ccc(cc1)C2CC2
Rotational constants A, B, C (GHz): 4.25536, 1.10136, 0.93991
Dipole moment mu (Debye): 0.4876
Isotropic polarizability alpha (Bohr^3): 90.87
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1275.6169
Zero-point vibrational energy (Hartree): 0.162416
Internal energy at 0 K (Hartree): -348.812162
Internal energy at 298.15 K (Hartree): -348.804709
Enthalpy at 298.15 K (Hartree): -348.803765
Free energy at 298.15 K (Hartree): -348.844408
Heat capacity at 298.15 K (cal/mol K): 29.737
Atomization energy at 0 K (kcal/mol): -2000.802406356
Atomization energy at 298.15 K (kcal/mol): -2013.0137314961
Atomization enthalpy at 298.15 K (kcal/mol): -2023.682639514
Atomization free energy at 298.15 K (kcal/mol): -1872.038187065