Molecule SMILES: O=C1C2CC(C2)C11CC1
Rotational constants A, B, C (GHz): 2.59139, 1.8063, 1.41185
Dipole moment mu (Debye): 3.0681
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 989.203
Zero-point vibrational energy (Hartree): 0.161378
Internal energy at 0 K (Hartree): -385.888415
Internal energy at 298.15 K (Hartree): -385.881192
Enthalpy at 298.15 K (Hartree): -385.880248
Free energy at 298.15 K (Hartree): -385.919861
Heat capacity at 298.15 K (cal/mol K): 29.452
Atomization energy at 0 K (kcal/mol): -1911.9759973701
Atomization energy at 298.15 K (kcal/mol): -1924.3310220711
Atomization enthalpy at 298.15 K (kcal/mol): -1934.999930089
Atomization free energy at 298.15 K (kcal/mol): -1782.453747207