Molecule SMILES: O=C1CC23CC(CC2)C13
Rotational constants A, B, C (GHz): 3.10589, 1.53111, 1.42805
Dipole moment mu (Debye): 2.7933
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 992.8187
Zero-point vibrational energy (Hartree): 0.161194
Internal energy at 0 K (Hartree): -385.828497
Internal energy at 298.15 K (Hartree): -385.821559
Enthalpy at 298.15 K (Hartree): -385.820615
Free energy at 298.15 K (Hartree): -385.859618
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1874.3769131081
Atomization energy at 298.15 K (kcal/mol): -1886.910777874
Atomization enthalpy at 298.15 K (kcal/mol): -1897.579685892
Atomization free energy at 298.15 K (kcal/mol): -1744.65072252