Molecule SMILES: OC12CCC(CC1)C=C2
Rotational constants A, B, C (GHz): 2.56673, 1.64571, 1.6221
Dipole moment mu (Debye): 1.412
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 988.1151
Zero-point vibrational energy (Hartree): 0.1858
Internal energy at 0 K (Hartree): -387.116528
Internal energy at 298.15 K (Hartree): -387.108955
Enthalpy at 298.15 K (Hartree): -387.108011
Free energy at 298.15 K (Hartree): -387.147842
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -2054.7763379731
Atomization energy at 298.15 K (kcal/mol): -2068.6888400121
Atomization enthalpy at 298.15 K (kcal/mol): -2080.54374004
Atomization free energy at 298.15 K (kcal/mol): -1911.80029485