Molecule SMILES: OC12CC1C1CC1OC2
Rotational constants A, B, C (GHz): 3.16313, 1.53139, 1.27243
Dipole moment mu (Debye): 0.4838
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1029.025
Zero-point vibrational energy (Hartree): 0.160479
Internal energy at 0 K (Hartree): -422.992803
Internal energy at 298.15 K (Hartree): -422.985292
Enthalpy at 298.15 K (Hartree): -422.984348
Free energy at 298.15 K (Hartree): -423.024148
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1840.8045540991
Atomization energy at 298.15 K (kcal/mol): -1852.9782286991
Atomization enthalpy at 298.15 K (kcal/mol): -1863.647136717
Atomization free energy at 298.15 K (kcal/mol): -1710.9629018551