Molecule SMILES: O=CCCC1C2CCC12
Rotational constants A, B, C (GHz): 3.91251, 0.75908, 0.72536
Dipole moment mu (Debye): 2.9806
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1617.1161
Zero-point vibrational energy (Hartree): 0.182107
Internal energy at 0 K (Hartree): -387.069011
Internal energy at 298.15 K (Hartree): -387.059975
Enthalpy at 298.15 K (Hartree): -387.05903
Free energy at 298.15 K (Hartree): -387.104278
Heat capacity at 298.15 K (cal/mol K): 33.202
Atomization energy at 0 K (kcal/mol): -2024.95899282
Atomization energy at 298.15 K (kcal/mol): -2037.953449192
Atomization enthalpy at 298.15 K (kcal/mol): -2049.807721711
Atomization free energy at 298.15 K (kcal/mol): -1884.4634927741