Molecule SMILES: CC1CC2CC11OCC21
Rotational constants A, B, C (GHz): 2.44375, 1.85327, 1.45478
Dipole moment mu (Debye): 1.7704
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1008.8702
Zero-point vibrational energy (Hartree): 0.184434
Internal energy at 0 K (Hartree): -386.983237
Internal energy at 298.15 K (Hartree): -386.975814
Enthalpy at 298.15 K (Hartree): -386.97487
Free energy at 298.15 K (Hartree): -387.014518
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1971.135035854
Atomization energy at 298.15 K (kcal/mol): -1985.1416642431
Atomization enthalpy at 298.15 K (kcal/mol): -1996.996564271
Atomization free energy at 298.15 K (kcal/mol): -1828.1382849341