Molecule SMILES: CC12CCC1(O)C=CC2
Rotational constants A, B, C (GHz): 2.0104, 1.89506, 1.57672
Dipole moment mu (Debye): 1.4792
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1018.0463
Zero-point vibrational energy (Hartree): 0.182746
Internal energy at 0 K (Hartree): -387.101101
Internal energy at 298.15 K (Hartree): -387.092639
Enthalpy at 298.15 K (Hartree): -387.091695
Free energy at 298.15 K (Hartree): -387.133358
Heat capacity at 298.15 K (cal/mol K): 34.249
Atomization energy at 0 K (kcal/mol): -2045.0957566301
Atomization energy at 298.15 K (kcal/mol): -2058.4504031681
Atomization enthalpy at 298.15 K (kcal/mol): -2070.305303196
Atomization free energy at 298.15 K (kcal/mol): -1902.711454494