Molecule SMILES: C1CC(=C2CC=CC2)C1
Rotational constants A, B, C (GHz): 4.38538, 0.98682, 0.82842
Dipole moment mu (Debye): 0.1186
Isotropic polarizability alpha (Bohr^3): 92.61
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1420.7924
Zero-point vibrational energy (Hartree): 0.183082
Internal energy at 0 K (Hartree): -349.959277
Internal energy at 298.15 K (Hartree): -349.950754
Enthalpy at 298.15 K (Hartree): -349.94981
Free energy at 298.15 K (Hartree): -349.99355
Heat capacity at 298.15 K (cal/mol K): 32.304
Atomization energy at 0 K (kcal/mol): -2092.775772977
Atomization energy at 298.15 K (kcal/mol): -2106.0927689751
Atomization enthalpy at 298.15 K (kcal/mol): -2117.947669003
Atomization free energy at 298.15 K (kcal/mol): -1951.9125526571