Molecule SMILES: OC1C2CC2OC11CC1
Rotational constants A, B, C (GHz): 2.53966, 1.78663, 1.31642
Dipole moment mu (Debye): 1.3802
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1013.4789
Zero-point vibrational energy (Hartree): 0.159626
Internal energy at 0 K (Hartree): -422.99241
Internal energy at 298.15 K (Hartree): -422.984596
Enthalpy at 298.15 K (Hartree): -422.983652
Free energy at 298.15 K (Hartree): -423.024428
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1840.5579430621
Atomization energy at 298.15 K (kcal/mol): -1852.541482435
Atomization enthalpy at 298.15 K (kcal/mol): -1863.210390453
Atomization free energy at 298.15 K (kcal/mol): -1711.138604375