Molecule SMILES: C1C2CCCC=CC1O2
Rotational constants A, B, C (GHz): 2.34195, 1.83377, 1.32179
Dipole moment mu (Debye): 1.8112
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1048.0308
Zero-point vibrational energy (Hartree): 0.18602
Internal energy at 0 K (Hartree): -387.066786
Internal energy at 298.15 K (Hartree): -387.059164
Enthalpy at 298.15 K (Hartree): -387.05822
Free energy at 298.15 K (Hartree): -387.098577
Heat capacity at 298.15 K (cal/mol K): 30.975
Atomization energy at 0 K (kcal/mol): -2023.562785295
Atomization energy at 298.15 K (kcal/mol): -2037.4445393931
Atomization enthalpy at 298.15 K (kcal/mol): -2049.299439421
Atomization free energy at 298.15 K (kcal/mol): -1880.8860639651