Molecule SMILES: OC1CC2CC2C2OC12
Rotational constants A, B, C (GHz): 2.89052, 1.58897, 1.21886
Dipole moment mu (Debye): 1.6159
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1046.3121
Zero-point vibrational energy (Hartree): 0.161349
Internal energy at 0 K (Hartree): -423.003828
Internal energy at 298.15 K (Hartree): -422.996356
Enthalpy at 298.15 K (Hartree): -422.995412
Free energy at 298.15 K (Hartree): -423.035459
Heat capacity at 298.15 K (cal/mol K): 30.442
Atomization energy at 0 K (kcal/mol): -1847.7228408241
Atomization energy at 298.15 K (kcal/mol): -1859.920988275
Atomization enthalpy at 298.15 K (kcal/mol): -1870.589896293
Atomization free energy at 298.15 K (kcal/mol): -1718.060656154