Molecule SMILES: O=C1C2CCC2C11CC1
Rotational constants A, B, C (GHz): 2.54275, 1.68458, 1.22577
Dipole moment mu (Debye): 2.9611
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1067.0643
Zero-point vibrational energy (Hartree): 0.159796
Internal energy at 0 K (Hartree): -385.872659
Internal energy at 298.15 K (Hartree): -385.864752
Enthalpy at 298.15 K (Hartree): -385.863808
Free energy at 298.15 K (Hartree): -385.905333
Heat capacity at 298.15 K (cal/mol K): 30.613
Atomization energy at 0 K (kcal/mol): -1902.088965566
Atomization energy at 298.15 K (kcal/mol): -1914.0147741111
Atomization enthalpy at 298.15 K (kcal/mol): -1924.683682129
Atomization free energy at 298.15 K (kcal/mol): -1773.337296455