Molecule SMILES: CCC12CCC1=CCO2
Rotational constants A, B, C (GHz): 2.38421, 1.67747, 1.1908
Dipole moment mu (Debye): 1.2835
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1128.3187
Zero-point vibrational energy (Hartree): 0.18277
Internal energy at 0 K (Hartree): -387.069399
Internal energy at 298.15 K (Hartree): -387.060905
Enthalpy at 298.15 K (Hartree): -387.059961
Free energy at 298.15 K (Hartree): -387.102236
Heat capacity at 298.15 K (cal/mol K): 33.213
Atomization energy at 0 K (kcal/mol): -2025.202466312
Atomization energy at 298.15 K (kcal/mol): -2038.5370325621
Atomization enthalpy at 298.15 K (kcal/mol): -2050.39193259
Atomization free energy at 298.15 K (kcal/mol): -1883.1821193961