Molecule SMILES: C1CC1C12CCCC1O2
Rotational constants A, B, C (GHz): 3.90773, 1.20099, 1.06395
Dipole moment mu (Debye): 1.7155
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1211.4809
Zero-point vibrational energy (Hartree): 0.18415
Internal energy at 0 K (Hartree): -387.08218
Internal energy at 298.15 K (Hartree): -387.074166
Enthalpy at 298.15 K (Hartree): -387.073222
Free energy at 298.15 K (Hartree): -387.114747
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -2033.2226588411
Atomization energy at 298.15 K (kcal/mol): -2046.8584294111
Atomization enthalpy at 298.15 K (kcal/mol): -2058.713329439
Atomization free energy at 298.15 K (kcal/mol): -1891.0328844951