Molecule SMILES: O=C1CCCC2CC2C1
Rotational constants A, B, C (GHz): 2.40841, 1.56561, 1.08185
Dipole moment mu (Debye): 2.8611
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1162.5555
Zero-point vibrational energy (Hartree): 0.185063
Internal energy at 0 K (Hartree): -387.114725
Internal energy at 298.15 K (Hartree): -387.106705
Enthalpy at 298.15 K (Hartree): -387.105761
Free energy at 298.15 K (Hartree): -387.147209
Heat capacity at 298.15 K (cal/mol K): 32.013
Atomization energy at 0 K (kcal/mol): -2053.6449392461
Atomization energy at 298.15 K (kcal/mol): -2067.2769447621
Atomization enthalpy at 298.15 K (kcal/mol): -2079.13184479
Atomization free energy at 298.15 K (kcal/mol): -1911.403081653