Molecule SMILES: C1C2CCC3OC3C1O2
Rotational constants A, B, C (GHz): 2.50591, 2.02181, 1.53133
Dipole moment mu (Debye): 0.3334
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 931.4944
Zero-point vibrational energy (Hartree): 0.162291
Internal energy at 0 K (Hartree): -422.996939
Internal energy at 298.15 K (Hartree): -422.990084
Enthalpy at 298.15 K (Hartree): -422.98914
Free energy at 298.15 K (Hartree): -423.027895
Heat capacity at 298.15 K (cal/mol K): 28.326
Atomization energy at 0 K (kcal/mol): -1843.3999313231
Atomization energy at 298.15 K (kcal/mol): -1855.9852518271
Atomization enthalpy at 298.15 K (kcal/mol): -1866.6541598451
Atomization free energy at 298.15 K (kcal/mol): -1713.3141780781