Molecule SMILES: COCCC1C2CCC12
Rotational constants A, B, C (GHz): 4.24546, 0.71229, 0.69759
Dipole moment mu (Debye): 1.1161
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1748.1229
Zero-point vibrational energy (Hartree): 0.205673
Internal energy at 0 K (Hartree): -388.247847
Internal energy at 298.15 K (Hartree): -388.238265
Enthalpy at 298.15 K (Hartree): -388.23732
Free energy at 298.15 K (Hartree): -388.283332
Heat capacity at 298.15 K (cal/mol K): 35.228
Atomization energy at 0 K (kcal/mol): -2136.83757243
Atomization energy at 298.15 K (kcal/mol): -2151.266514376
Atomization enthalpy at 298.15 K (kcal/mol): -2164.306778905
Atomization free energy at 298.15 K (kcal/mol): -1983.107907574