Molecule SMILES: O=C1CCC2C3CC2C13
Rotational constants A, B, C (GHz): 2.95416, 1.68724, 1.26282
Dipole moment mu (Debye): 3.153
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1020.8026
Zero-point vibrational energy (Hartree): 0.162368
Internal energy at 0 K (Hartree): -385.877914
Internal energy at 298.15 K (Hartree): -385.871067
Enthalpy at 298.15 K (Hartree): -385.870123
Free energy at 298.15 K (Hartree): -385.909171
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1905.386525361
Atomization energy at 298.15 K (kcal/mol): -1917.9774934461
Atomization enthalpy at 298.15 K (kcal/mol): -1928.646401464
Atomization free energy at 298.15 K (kcal/mol): -1775.7456759971