Molecule SMILES: O=C1C2CCC3CC2C13
Rotational constants A, B, C (GHz): 2.77469, 1.78962, 1.5838
Dipole moment mu (Debye): 3.1324
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 933.6023
Zero-point vibrational energy (Hartree): 0.162671
Internal energy at 0 K (Hartree): -385.893789
Internal energy at 298.15 K (Hartree): -385.887129
Enthalpy at 298.15 K (Hartree): -385.886185
Free energy at 298.15 K (Hartree): -385.924568
Heat capacity at 298.15 K (cal/mol K): 27.989
Atomization energy at 0 K (kcal/mol): -1915.3482307361
Atomization energy at 298.15 K (kcal/mol): -1928.0565430041
Atomization enthalpy at 298.15 K (kcal/mol): -1938.725451022
Atomization free energy at 298.15 K (kcal/mol): -1785.4074320701