Molecule SMILES: O=C1CC23CCC2CC13
Rotational constants A, B, C (GHz): 3.63238, 1.39306, 1.16479
Dipole moment mu (Debye): 2.952
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1080.6158
Zero-point vibrational energy (Hartree): 0.159803
Internal energy at 0 K (Hartree): -385.867712
Internal energy at 298.15 K (Hartree): -385.860219
Enthalpy at 298.15 K (Hartree): -385.859275
Free energy at 298.15 K (Hartree): -385.899764
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1898.984678543
Atomization energy at 298.15 K (kcal/mol): -1911.1702758141
Atomization enthalpy at 298.15 K (kcal/mol): -1921.839183832
Atomization free energy at 298.15 K (kcal/mol): -1769.8426988341