Molecule SMILES: O=CCCC1CC2CC12
Rotational constants A, B, C (GHz): 5.13507, 0.67871, 0.65502
Dipole moment mu (Debye): 3.0087
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1727.2101
Zero-point vibrational energy (Hartree): 0.18188
Internal energy at 0 K (Hartree): -387.07039
Internal energy at 298.15 K (Hartree): -387.06133
Enthalpy at 298.15 K (Hartree): -387.060385
Free energy at 298.15 K (Hartree): -387.105487
Heat capacity at 298.15 K (cal/mol K): 33.333
Atomization energy at 0 K (kcal/mol): -2025.824327731
Atomization energy at 298.15 K (kcal/mol): -2038.803723887
Atomization enthalpy at 298.15 K (kcal/mol): -2050.657996406
Atomization free energy at 298.15 K (kcal/mol): -1885.222151155