Molecule SMILES: C1C2CC3CC2C1C=C3
Rotational constants A, B, C (GHz): 2.42821, 2.18643, 1.78052
Dipole moment mu (Debye): 0.2908
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 907.729
Zero-point vibrational energy (Hartree): 0.187991
Internal energy at 0 K (Hartree): -349.973159
Internal energy at 298.15 K (Hartree): -349.966818
Enthalpy at 298.15 K (Hartree): -349.965874
Free energy at 298.15 K (Hartree): -350.003282
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -2101.4868529151
Atomization energy at 298.15 K (kcal/mol): -2116.1730735511
Atomization enthalpy at 298.15 K (kcal/mol): -2128.027973579
Atomization free energy at 298.15 K (kcal/mol): -1958.0194702451