Molecule SMILES: O=COC1CC11CCC1
Rotational constants A, B, C (GHz): 2.90833, 1.07968, 0.90819
Dipole moment mu (Debye): 4.0071
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1323.3032
Zero-point vibrational energy (Hartree): 0.158036
Internal energy at 0 K (Hartree): -423.018358
Internal energy at 298.15 K (Hartree): -423.009485
Enthalpy at 298.15 K (Hartree): -423.008541
Free energy at 298.15 K (Hartree): -423.05313
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -1856.840546594
Atomization energy at 298.15 K (kcal/mol): -1868.159553936
Atomization enthalpy at 298.15 K (kcal/mol): -1878.828461954
Atomization free energy at 298.15 K (kcal/mol): -1729.149367693