Molecule SMILES: O=CCC12CCC1OC2
Rotational constants A, B, C (GHz): 3.33888, 1.10728, 0.96376
Dipole moment mu (Debye): 1.019
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1246.4618
Zero-point vibrational energy (Hartree): 0.158216
Internal energy at 0 K (Hartree): -422.997877
Internal energy at 298.15 K (Hartree): -422.989274
Enthalpy at 298.15 K (Hartree): -422.98833
Free energy at 298.15 K (Hartree): -423.032458
Heat capacity at 298.15 K (cal/mol K): 31.285
Atomization energy at 0 K (kcal/mol): -1843.9885347651
Atomization energy at 298.15 K (kcal/mol): -1855.4769695371
Atomization enthalpy at 298.15 K (kcal/mol): -1866.145877555
Atomization free energy at 298.15 K (kcal/mol): -1716.1775016451