Molecule SMILES: OC1COC2CCC2C1
Rotational constants A, B, C (GHz): 2.9522, 1.34855, 1.07403
Dipole moment mu (Debye): 0.3791
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1173.9316
Zero-point vibrational energy (Hartree): 0.184903
Internal energy at 0 K (Hartree): -424.218419
Internal energy at 298.15 K (Hartree): -424.210423
Enthalpy at 298.15 K (Hartree): -424.209479
Free energy at 298.15 K (Hartree): -424.250644
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1982.038004729
Atomization energy at 298.15 K (kcal/mol): -1995.684442952
Atomization enthalpy at 298.15 K (kcal/mol): -2007.53934298
Atomization free energy at 298.15 K (kcal/mol): -1839.377598633