Molecule SMILES: CC12CC=C3C=CC1C23
Rotational constants A, B, C (GHz): 3.11757, 1.82983, 1.36991
Dipole moment mu (Debye): 0.7282
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 977.1488
Zero-point vibrational energy (Hartree): 0.160287
Internal energy at 0 K (Hartree): -348.695478
Internal energy at 298.15 K (Hartree): -348.688259
Enthalpy at 298.15 K (Hartree): -348.687314
Free energy at 298.15 K (Hartree): -348.726439
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1927.5821462
Atomization energy at 298.15 K (kcal/mol): -1939.9403084461
Atomization enthalpy at 298.15 K (kcal/mol): -1950.608588955
Atomization free energy at 298.15 K (kcal/mol): -1798.0115778441