Molecule SMILES: OC12CC(C1)CCOC2
Rotational constants A, B, C (GHz): 2.61146, 1.66563, 1.26998
Dipole moment mu (Debye): 0.5375
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1057.2721
Zero-point vibrational energy (Hartree): 0.184695
Internal energy at 0 K (Hartree): -424.218841
Internal energy at 298.15 K (Hartree): -424.211049
Enthalpy at 298.15 K (Hartree): -424.210105
Free energy at 298.15 K (Hartree): -424.250395
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1982.3028135271
Atomization energy at 298.15 K (kcal/mol): -1996.077263586
Atomization enthalpy at 298.15 K (kcal/mol): -2007.932163614
Atomization free energy at 298.15 K (kcal/mol): -1839.2213488921